From 1c86e08497eb3f5c6d8536ed9717653da65fa057 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 10:37:12 +0930 Subject: [PATCH 01/66] update text --- README.md | 6 +++--- index.md | 2 +- protein_struct_pred/best-practices-alphafold.md | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 9add3f3..c724c31 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,9 @@ ## What this repository is for -Gathering information to get structural biologists oriented on beginninging their journey top adopt the most recent and accurate computational tools +Gathering information to get structural biologists oriented on beginning their journey top adopt the most recent and accurate computational tools -If you're seeing this you're on the coding-style backend. This provides a place to manage code versions, share data, store images, project manage etc with typical GitHub features +If you're seeing this you're on the coding-style backend. This provides a place to manage code versions, share data, store images, project manage etc, with typical GitHub features. -## Where is the *website* not just the raw source code? +## Where is the *website*, not just the raw source code? Point your browser to https://australian-structural-biology-computing.github.io/website/ diff --git a/index.md b/index.md index f6916a9..a2ea567 100644 --- a/index.md +++ b/index.md @@ -7,7 +7,7 @@ datatable: true ## About -Welcome! This website is the virtual meeting place for all users of computing for structural biology research in Australia. This page currently serves as a knowledge resource for use of Deep Learning methods in Structural Biology, but could expand to link together Cryo-EM processing and crystallographic methods in time. This page contains How-to Guides for the use of Deep Learning methods in Structural Biology as well as news items and announcements for relevant courses, meetings and information about structural biology. It can be what we make it! +Welcome! This website is the virtual meeting place for all users of computing for structural biology research in Australia. This page currently serves as a knowledge resource for use of Deep Learning methods in Structural Biology, but in time could expand to link together Cryo-EM processing and crystallographic methods. This page contains How-to Guides for the use of Deep Learning methods in Structural Biology as well as news items and announcements for relevant courses, meetings and information about structural biology. It can be what we make it! ## Join the conversation diff --git a/protein_struct_pred/best-practices-alphafold.md b/protein_struct_pred/best-practices-alphafold.md index 6d66fc4..87160a5 100644 --- a/protein_struct_pred/best-practices-alphafold.md +++ b/protein_struct_pred/best-practices-alphafold.md @@ -1,6 +1,6 @@ --- title: Best practices for presenting and sharing AlphaFold models in a paper -description: Have you recently started using AlphaFold and want to include its structural predictions in your paper, but don't know the best way to do so? In this short guide, we clarify what you should include so That your work is clear and reproducible for the reader. +description: Have you recently started using AlphaFold and want to include its structural predictions in your paper, but don't know the best way to do so? In this short guide, we clarify what you should include so that your work is clear and reproducible for the reader. type: guide contributors: [James Lingford] affiliations: [Monash University] From f30ea2c385495d554f2b65269557e4dad21d6c3f Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 10:59:30 +0930 Subject: [PATCH 02/66] update news.yml, topnav.yml, events.yml --- _data/events.yml | 7 +++++++ _data/news.yml | 1 - _data/topnav.yml | 4 ++++ 3 files changed, 11 insertions(+), 1 deletion(-) diff --git a/_data/events.yml b/_data/events.yml index e915243..754ccd2 100644 --- a/_data/events.yml +++ b/_data/events.yml @@ -22,4 +22,11 @@ endDate: 2025-04-09 endTime: 14:30 description: Visit the [rolling agenda](https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi) for details on how to join the next meeting. + location: Online +- name: Computational structural biology community meeting + startDate: 2025-06-18 + startTime: 13:00 + endDate: 2025-06-18 + endTime: 14:00 + description: Visit the [rolling agenda](https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi) for details on how to join the next meeting. location: Online \ No newline at end of file diff --git a/_data/news.yml b/_data/news.yml index 406004c..4d76197 100644 --- a/_data/news.yml +++ b/_data/news.yml @@ -1,7 +1,6 @@ - name: Script for Alphafold output validation metrics! date: 2024-11-01 description: Python Script and info about configuring AF2 to output pTM, ipTM and MSA depth. Many thanks to the Australian Galaxy team (special shout out to Cam!) for making this happen (https://github.com/usegalaxy-au/tools-au/tree/master/tools/alphafold#generating-additional-outputs) - - name: Script for updating Alphafold2 dependencies to stop 'template missing' failures (MMCIF patch) date: 2024-11-01 description: MMCIF patch python script. Many thanks to the Australian Galaxy team (Cam again!) for making this happen (https://github.com/usegalaxy-au/tools-au/tree/master/tools/alphafold/scripts/db/patch_mmcif) diff --git a/_data/topnav.yml b/_data/topnav.yml index 5a5266d..2740f9d 100644 --- a/_data/topnav.yml +++ b/_data/topnav.yml @@ -3,4 +3,8 @@ subitems: - title: Home url: /index +- title: Guides + url: /pages/guides +- title: Resources + url: /pages/resources From 06d4da1ff813604ba60cdf99523c20bc4ae43780 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:02:33 +0930 Subject: [PATCH 03/66] modify index.md --- index.md | 23 ++++++++++------------- 1 file changed, 10 insertions(+), 13 deletions(-) diff --git a/index.md b/index.md index a2ea567..890bd17 100644 --- a/index.md +++ b/index.md @@ -1,13 +1,20 @@ --- -title: Welcome to the Community for Structural Biology Computing in Australia -toc: true +title: Welcome +toc: false sidebar: false datatable: true --- ## About -Welcome! This website is the virtual meeting place for all users of computing for structural biology research in Australia. This page currently serves as a knowledge resource for use of Deep Learning methods in Structural Biology, but in time could expand to link together Cryo-EM processing and crystallographic methods. This page contains How-to Guides for the use of Deep Learning methods in Structural Biology as well as news items and announcements for relevant courses, meetings and information about structural biology. It can be what we make it! +This website is the virtual meeting place for all users of **computing for structural biology research in Australia**. + +This page contains: +- Knowledge resources for the use of deep learning methods in structural biology. In time, this could expand to link together Cryo-EM processing and crystallographic methods. +- How-to Guides for the use of deep learning methods in structural biology. +- News and announcements for relevant courses, meetings, and information about structural biology. + +This is a collective community effort. It can be what we make it! ## Join the conversation @@ -83,16 +90,6 @@ You can also join the conversation by: {% include news.html %} -## Guides - -{% include section-navigation-tiles.html type="guide"%} - - -## External resources - -{% include resource-table-all.html %} - - ## Contributors The projects included here represent a joint effort by the following people at multiple Australian institutions. From 0750a3bf28c3e84139efe18aa2470a0e8504a08b Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:03:40 +0930 Subject: [PATCH 04/66] add external_resources.md, guides.md --- pages/external_resources.md | 5 +++++ pages/guides.md | 5 +++++ 2 files changed, 10 insertions(+) create mode 100644 pages/external_resources.md create mode 100644 pages/guides.md diff --git a/pages/external_resources.md b/pages/external_resources.md new file mode 100644 index 0000000..4e4a4f7 --- /dev/null +++ b/pages/external_resources.md @@ -0,0 +1,5 @@ +--- +title: External resources +--- + +{% include resource-table-all.html %} \ No newline at end of file diff --git a/pages/guides.md b/pages/guides.md new file mode 100644 index 0000000..8a75f23 --- /dev/null +++ b/pages/guides.md @@ -0,0 +1,5 @@ +--- +title: How-to Guides +--- + +{% include section-navigation-tiles.html type="guide"%} \ No newline at end of file From 7f6956f9d14f5cd6827f9200ad4c584cac528eaa Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:09:23 +0930 Subject: [PATCH 05/66] add resource tiles to index.md --- index.md | 5 +++++ pages/external_resources.md | 1 + pages/guides.md | 1 + 3 files changed, 7 insertions(+) diff --git a/index.md b/index.md index 890bd17..7084fce 100644 --- a/index.md +++ b/index.md @@ -17,6 +17,11 @@ This page contains: This is a collective community effort. It can be what we make it! +## Available resources + +{% include section-navigation-tiles-simple.html col = "2" type="resources"%} + + ## Join the conversation If you would like to, there are multiple ways to join the conversation. The most straightforward is to attend the next quarterly [community meeting](#upcoming-events). If you join the mailing list (see below), you will receive community updates and automatic community meeting invitations. diff --git a/pages/external_resources.md b/pages/external_resources.md index 4e4a4f7..d347dfd 100644 --- a/pages/external_resources.md +++ b/pages/external_resources.md @@ -1,5 +1,6 @@ --- title: External resources +type: resources --- {% include resource-table-all.html %} \ No newline at end of file diff --git a/pages/guides.md b/pages/guides.md index 8a75f23..4250343 100644 --- a/pages/guides.md +++ b/pages/guides.md @@ -1,5 +1,6 @@ --- title: How-to Guides +type: resources --- {% include section-navigation-tiles.html type="guide"%} \ No newline at end of file From 766352e85f8f35458a1e541073bb85ad04970c32 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:16:41 +0930 Subject: [PATCH 06/66] update jekyll.yml --- .github/workflows/jekyll.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/jekyll.yml b/.github/workflows/jekyll.yml index d3adb06..81313cd 100644 --- a/.github/workflows/jekyll.yml +++ b/.github/workflows/jekyll.yml @@ -13,7 +13,7 @@ permissions: jobs: build: - runs-on: ubuntu-latest + runs-on: ubuntu-24.04 steps: - name: Checkout uses: actions/checkout@v4 @@ -23,7 +23,7 @@ jobs: - name: Setup Ruby uses: ruby/setup-ruby@v1.204.0 with: - ruby-version: '3.1' + ruby-version: '3.3' bundler-cache: true cache-version: 0 From 50540e3e07344810b14105531e7dce2cd473bcab Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:25:54 +0930 Subject: [PATCH 07/66] update jekyll.yml to match ETT --- .github/workflows/jekyll.yml | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/.github/workflows/jekyll.yml b/.github/workflows/jekyll.yml index 81313cd..dde9cd2 100644 --- a/.github/workflows/jekyll.yml +++ b/.github/workflows/jekyll.yml @@ -2,6 +2,7 @@ name: Jekyll site CI on: push: + branches: [ main, master ] pull_request: branches: [ main, master, edits ] workflow_dispatch: @@ -41,7 +42,7 @@ jobs: bundle exec jekyll build --baseurl "${{ steps.pages.outputs.base_path }}" env: PAGES_REPO_NWO: ${{ github.repository }} - JEKYLL_ENV: ${{ steps.name.outputs.jekyll_env }} + JEKYLL_ENV: production JEKYLL_GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} JEKYLL_BUILD_BRANCH: ${{ github.ref_name }} JEKYLL_BASE_PATH: ${{ steps.pages.outputs.base_path }} @@ -50,7 +51,7 @@ jobs: uses: actions/upload-pages-artifact@v3 deploy: - runs-on: ubuntu-latest + runs-on: ubuntu-24.04 needs: build if: | @@ -63,8 +64,8 @@ jobs: environment: name: github-pages url: ${{ steps.deployment.outputs.page_url }} - + steps: - name: Deploy to GitHub Pages id: deployment - uses: actions/deploy-pages@v4 + uses: actions/deploy-pages@v4 \ No newline at end of file From 36bdd6d020d3230d12d05369f8ac966d0f8a4d35 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:27:33 +0930 Subject: [PATCH 08/66] update jekyll.yml --- .github/workflows/jekyll.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/jekyll.yml b/.github/workflows/jekyll.yml index dde9cd2..bc51110 100644 --- a/.github/workflows/jekyll.yml +++ b/.github/workflows/jekyll.yml @@ -2,7 +2,7 @@ name: Jekyll site CI on: push: - branches: [ main, master ] + branches: [ main, master, edits ] pull_request: branches: [ main, master, edits ] workflow_dispatch: From 3e2a8cddd360b5fd43c0d1195c585f2e622b5bca Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 14 May 2025 11:33:20 +0930 Subject: [PATCH 09/66] remove datatable from index.md --- index.md | 1 - 1 file changed, 1 deletion(-) diff --git a/index.md b/index.md index 7084fce..9213ee6 100644 --- a/index.md +++ b/index.md @@ -2,7 +2,6 @@ title: Welcome toc: false sidebar: false -datatable: true --- ## About From 58af3f6ae59316db80bf8eee51c49c88233b520f Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Tue, 27 May 2025 16:29:08 +0930 Subject: [PATCH 10/66] update primary col and topnav.yml --- _data/topnav.yml | 4 ++-- _sass/_bootstrap_variables.scss | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/_data/topnav.yml b/_data/topnav.yml index 2740f9d..31a0f6d 100644 --- a/_data/topnav.yml +++ b/_data/topnav.yml @@ -4,7 +4,7 @@ subitems: - title: Home url: /index - title: Guides - url: /pages/guides + url: /guides - title: Resources - url: /pages/resources + url: /resources diff --git a/_sass/_bootstrap_variables.scss b/_sass/_bootstrap_variables.scss index a4c14fa..f104edc 100644 --- a/_sass/_bootstrap_variables.scss +++ b/_sass/_bootstrap_variables.scss @@ -1,5 +1,5 @@ /*-----Theme colors-----*/ -$primary: #0d6efd; +$primary: #012152; $secondary: #6c757d; $light: #f8f9fa; $dark: #212529; From 5d059ed092eaf58097813ee978104016b67951da Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Tue, 27 May 2025 16:39:47 +0930 Subject: [PATCH 11/66] add events.md and activities --- pages/activities.md | 20 ++++++++++++++++++++ pages/activities/binder_access.md | 6 ++++++ pages/activities/infrastructure_roadmap.md | 6 ++++++ pages/events.md | 15 +++++++++++++++ 4 files changed, 47 insertions(+) create mode 100644 pages/activities.md create mode 100644 pages/activities/binder_access.md create mode 100644 pages/activities/infrastructure_roadmap.md create mode 100644 pages/events.md diff --git a/pages/activities.md b/pages/activities.md new file mode 100644 index 0000000..f0e81b4 --- /dev/null +++ b/pages/activities.md @@ -0,0 +1,20 @@ +--- +title: Community activities +type: resources +--- + + +## In progress + +{% include section-navigation-tiles-simple.html col = "2" type="activity_inprogress"%} + + +## Future + +{% include section-navigation-tiles-simple.html col = "2" type="activity_future"%} + + +## Completed + +{% include section-navigation-tiles-simple.html col = "2" type="activity_completed"%} + diff --git a/pages/activities/binder_access.md b/pages/activities/binder_access.md new file mode 100644 index 0000000..38e9c11 --- /dev/null +++ b/pages/activities/binder_access.md @@ -0,0 +1,6 @@ +--- +title: Exploring how to increase access to RFdiffusion +type: activity_inprogress +--- + +A collaborative activity bringing together members of the computational structural biology community, infrastructure providers, and the Australian BioCommons, in order to determine how to increase access to binder code (e.g. RFdiffusion) for life science researchers. diff --git a/pages/activities/infrastructure_roadmap.md b/pages/activities/infrastructure_roadmap.md new file mode 100644 index 0000000..ef6bf88 --- /dev/null +++ b/pages/activities/infrastructure_roadmap.md @@ -0,0 +1,6 @@ +--- +title: Australian Computational Structural Biology Infrastructure Roadmap +type: activity_inprogress +--- + +The roadmap is in the final stages of drafting and will be announced here and directly to the community by the end of October. diff --git a/pages/events.md b/pages/events.md new file mode 100644 index 0000000..b2295b2 --- /dev/null +++ b/pages/events.md @@ -0,0 +1,15 @@ +--- +title: Events +type: resources +--- + + +## Upcoming events + +{% include events.html event_type="upcoming_event" truncate=true %} + + +## Past events + +{% include events.html event_type="past_event" truncate=true %} + From 74573d3ca779d5b53b3bc3fc6914f9720bc1d856 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Tue, 27 May 2025 16:41:56 +0930 Subject: [PATCH 12/66] add tiles-simple.html --- _includes/tiles-simple.html | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 _includes/tiles-simple.html diff --git a/_includes/tiles-simple.html b/_includes/tiles-simple.html new file mode 100644 index 0000000..885acdf --- /dev/null +++ b/_includes/tiles-simple.html @@ -0,0 +1,14 @@ + From a30633770e68f74554c46bd16a82e5a8da22ab99 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Tue, 27 May 2025 16:43:06 +0930 Subject: [PATCH 13/66] update index.md --- index.md | 48 ++++++++++++------------------------------------ 1 file changed, 12 insertions(+), 36 deletions(-) diff --git a/index.md b/index.md index 9213ee6..371dd2d 100644 --- a/index.md +++ b/index.md @@ -2,8 +2,15 @@ title: Welcome toc: false sidebar: false + +simple_tiles: + - title: "Quarterly community meetings" + url: https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi + - title: "Community events" + url: pages/events --- + ## About This website is the virtual meeting place for all users of **computing for structural biology research in Australia**. @@ -23,9 +30,13 @@ This is a collective community effort. It can be what we make it! ## Join the conversation -If you would like to, there are multiple ways to join the conversation. The most straightforward is to attend the next quarterly [community meeting](#upcoming-events). If you join the mailing list (see below), you will receive community updates and automatic community meeting invitations. +If you would like to, there are multiple ways to join the conversation. If you join the mailing list (see below), you will receive community updates and automatic community meeting invitations. + +{% include tiles-simple.html col = "2" target = "simple_tiles" %} +### Mailing list +
-
-
-

Join the Australian Structural Biology Computing mail list

-
* indicates required
-
-
- - -
- -
-
- -

Intuit Mailchimp

-
-
-
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- -{% include callout.html type="note" content="The mailing list is currently administered by the Structural Biology Facility (SBF) at UNSW for the purposes of coordinating the community only and will NOT be distributed. " %} + ## Acknowledgements diff --git a/pages/join_conversation.md b/pages/join_conversation.md index 5808581..eedc9f3 100644 --- a/pages/join_conversation.md +++ b/pages/join_conversation.md @@ -19,4 +19,37 @@ If you would like to, there are multiple ways to join the conversation: If you join the mailing list (below), you will receive community updates and automatic community meeting invitations. +### Mailing list +
+ + +
+
+

Join the Australian Structural Biology Computing mail list

+
* indicates required
+
+
+ + +
+ +
+
+ +

Intuit Mailchimp

+
+
+
+
+
+
+ +{% include callout.html type="note" content="The mailing list is currently administered by the Structural Biology Facility (SBF) at UNSW for the purposes of coordinating the community only and will NOT be distributed. " %} From 66374c67f3c29263266b8e77eec39eda645e8789 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Fri, 6 Jun 2025 11:25:11 +0930 Subject: [PATCH 47/66] update join_conversation.md and add contributing.md --- _data/sidebars/main.yml | 8 ++------ contributing/contributing.md | 7 +++++++ index.md | 3 ++- pages/join_conversation.md | 3 --- 4 files changed, 11 insertions(+), 10 deletions(-) create mode 100644 contributing/contributing.md diff --git a/_data/sidebars/main.yml b/_data/sidebars/main.yml index 9128356..2f83d14 100644 --- a/_data/sidebars/main.yml +++ b/_data/sidebars/main.yml @@ -7,14 +7,10 @@ subitems: url: /guides - title: External resources url: /external_resources + - title: Contributing + url: /contributing - title: Contributors url: /contributors - - title: Contributing - subitems: - - title: Provide us your document - url: /provide_documentation - - title: Write your own guides - url: /guide_template - title: Events url: /events - title: News diff --git a/contributing/contributing.md b/contributing/contributing.md new file mode 100644 index 0000000..2fbdca0 --- /dev/null +++ b/contributing/contributing.md @@ -0,0 +1,7 @@ +--- +title: Contributing +page_id: contributing +type: resources +--- + + diff --git a/index.md b/index.md index 0a541f4..2e6fd4e 100644 --- a/index.md +++ b/index.md @@ -25,6 +25,7 @@ This website is a virtual meeting place and hub for all users of **computing for ## Acknowledgements -The projects included here represent a joint effort by the following people at multiple Australian institutions. +This website represents a joint effort by many people at multiple Australian institutions. +A list of contributors is [available here](/contributors). {% include affiliation-tiles-selection.html %} diff --git a/pages/join_conversation.md b/pages/join_conversation.md index eedc9f3..9070df1 100644 --- a/pages/join_conversation.md +++ b/pages/join_conversation.md @@ -2,15 +2,12 @@ title: Join the conversation description: page_id: join -type: resources tiles: - title: "Quarterly community meetings" url: https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi - title: "Events" url: /events - - title: "News" - url: /news --- If you would like to, there are multiple ways to join the conversation: From 8f84178d096f8817ad88676fab3abac2022ac2cb Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Tue, 17 Jun 2025 22:02:59 +1000 Subject: [PATCH 48/66] Update community activities --- images/activities/bindcraft-pipeline.png | Bin 0 -> 232059 bytes images/activities/ood-proteinfold.png | Bin 0 -> 90102 bytes pages/activities.md | 9 ++-- .../activities/batch_structure_prediction.md | 41 ++++++++++++++++++ pages/activities/bindcraft_access.md | 40 +++++++++++++++++ pages/activities/infrastructure_roadmap.md | 23 +++++++++- pages/activities/nci_data_collections.md | 27 ++++++++++++ pages/activities/nci_ood_proteinfold.md | 34 +++++++++++++++ pages/activities/nfcore_proteinfold.md | 38 ++++++++++++++++ pages/activities/nfcore_proteinfold_pawsey.md | 28 ++++++++++++ pages/activities/protein_design_seminars.md | 31 +++++++++++++ 11 files changed, 264 insertions(+), 7 deletions(-) create mode 100644 images/activities/bindcraft-pipeline.png create mode 100644 images/activities/ood-proteinfold.png create mode 100644 pages/activities/batch_structure_prediction.md create mode 100644 pages/activities/bindcraft_access.md create mode 100644 pages/activities/nci_data_collections.md create mode 100644 pages/activities/nci_ood_proteinfold.md create mode 100644 pages/activities/nfcore_proteinfold.md create mode 100644 pages/activities/nfcore_proteinfold_pawsey.md create mode 100644 pages/activities/protein_design_seminars.md diff --git a/images/activities/bindcraft-pipeline.png b/images/activities/bindcraft-pipeline.png new file mode 100644 index 0000000000000000000000000000000000000000..5d294c1e258f5ada3ccd933ec08ddc651a70c4d7 GIT 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159e44d..745c1a9 100644 --- a/pages/activities.md +++ b/pages/activities.md @@ -1,21 +1,20 @@ --- -title: Community activities +title: Community Activities page_id: activities type: resources --- ## In progress - -{% include section-navigation-tiles-simple.html col = "1" type="activity_inprogress"%} +{% include section-navigation-tiles-simple.html col = "2" type="activity_inprogress" except="binder_access.md" %} ## Future -{% include section-navigation-tiles-simple.html col = "1" type="activity_future"%} +{% include section-navigation-tiles-simple.html col = "2" type="activity_future"%} ## Completed -{% include section-navigation-tiles-simple.html col = "1" type="activity_completed"%} +{% include section-navigation-tiles-simple.html col = "2" type="activity_completed"%} diff --git a/pages/activities/batch_structure_prediction.md b/pages/activities/batch_structure_prediction.md new file mode 100644 index 0000000..476a6e2 --- /dev/null +++ b/pages/activities/batch_structure_prediction.md @@ -0,0 +1,41 @@ +--- +title: Batch Structure Prediction Workflows +type: activity_inprogress +--- + +### Details: + +- Structure prediction software often natively supports single predictions. +- Specific workflows can re-use MSA input to massively improve efficiency over naive implementation. + - Interaction screening where 1 protein is predicted in combination with many others. + - Conformation sampling where 1 system is predicted with downsampled MSA with many random seeds. + - Epitope mapping where 1 antibody-antigen system is predicted with many seeds to identify candidate binding epitope. + - Stoichiometry screen where 1 system is predicted with many candidate stoichiometries. + +This activity involves developing optimized batch workflows for structure prediction. + +### Completed: + +- [x] Add support for re-using MSAs to Galaxy Australia AlphaFold2 service. + +### In Progress: + +- [ ] Add local implementation of batch colabfoldsearch to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. +- [ ] Add mmseqs-GPU support to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. +- [ ] Add boltz interaction screening workflow to screen multiple potential partners against a protein (re-using MSA for anchor protein). +- [ ] Add option for extreme replicate sampling for AlphaFold2. + +### Future: + +- [ ] Develop Galaxy workflow to take advantage of re-using MSAs. +- [ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. + +### Contributors: + +- Ziad Al-Bkhetan +- Mitchell O'brien +- Joshua Cayley +- Nathan Glades +- Keiran Rowell +- Cameron Hyde +- Thomas Litfin \ No newline at end of file diff --git a/pages/activities/bindcraft_access.md b/pages/activities/bindcraft_access.md new file mode 100644 index 0000000..5bab604 --- /dev/null +++ b/pages/activities/bindcraft_access.md @@ -0,0 +1,40 @@ +--- +title: Community Access to BindCraft +type: activity_inprogress +--- + +### Details + +

+BindCraft pipeline +
+ + +- [BindCraft](https://github.com/martinpacesa/BindCraft) is an end-to-end solution for protein binder design. +- BindCraft was widely used by participants in a recent blind evaluation ([Adaptyv Bio](https://www.adaptyvbio.com/blog/po104)) of protein binder design tools. +- Several independent groups generated de novo designed binders with competitive affinity to the natural ligand using the BindCraft tool. +- BindCraft tool is available within a NextFlow [workflow](https://github.com/Australian-Structural-Biology-Computing/bindflow) to support portable deployment. + +:warning: Native BindCraft tool requires PyRosetta as a filter with non-commercial license + +### Completed: + +- [x] Wrap the BindCraft tool in a Nextflow workflow ([bindflow](https://github.com/Australian-Structural-Biology-Computing/bindflow)). +- [x] Add support for parallel execution across multiple GPUs. +- [x] Negotiate PyRosetta license for non-commercial use at NCI. +- [x] Output partial results when HPC scheduler jobs time out. + +### In Progress: + +- [ ] Install workflow at NCI. +- [ ] Release BindCraft fork without PyRosetta dependancy. +- [ ] Release BindCraft fork with open-source replacements for PyRosetta filters. + +### Future: + +- [ ] OpenOnDemand app for running BindCraft from a graphical web interface. + +### Contributors: + +- Ziad Al-Bkhetan +- Thomas Litfin \ No newline at end of file diff --git a/pages/activities/infrastructure_roadmap.md b/pages/activities/infrastructure_roadmap.md index ef6bf88..4d23758 100644 --- a/pages/activities/infrastructure_roadmap.md +++ b/pages/activities/infrastructure_roadmap.md @@ -1,6 +1,25 @@ --- -title: Australian Computational Structural Biology Infrastructure Roadmap +title: Infrastructure Roadmap type: activity_inprogress --- -The roadmap is in the final stages of drafting and will be announced here and directly to the community by the end of October. +### Details: + +The infrastructure roadmap document intends to establish computing infrastructure priotities for the national structural biology community. + +### Completed: + +- [x] Initial draft of infrastructure roadmap. +- [x] Review from community academic panel. +- [x] Review from community members and infrastructure partners. +- [x] International review. + +### In Progress: +- [ ] Addressing final review comments. + +### Future: +- [ ] Publication to Zenodo. + +### Contributors +- Australian Structural Biology Computing Community +- International Reviewers \ No newline at end of file diff --git a/pages/activities/nci_data_collections.md b/pages/activities/nci_data_collections.md new file mode 100644 index 0000000..94cda64 --- /dev/null +++ b/pages/activities/nci_data_collections.md @@ -0,0 +1,27 @@ +--- +title: NCI Data Collection +type: activity_inprogress +--- + +### Details + +- Structure prediction requires constructing multiple sequence alignments of homologous sequences from large reference databases. +- Different tools use different versions of the same reference databases with different naming conventions. This leads to excessive duplication and data bloat. +- Reference data are frequently updated (at differing schedules) but local copies are likely updated infrequently. +- Up-to-date reference data can dramatically improve prediction quality. + +This activity aims to create a stable release of up-to-date reference data (with DOI) to support reproducible structure prediction workflows. + +### Completed: + +- [x] Catalog latest version of reference data. +- [x] Harmonize data across different structure prediction models (AlphaFold2, AlphaFold3, Boltz, ColabFold, HelixFold3, RosettaFold-AA) + +### In Progress: +- [ ] NCI Data Collection EOI + +### Contributors + +- Matthew Downton +- Joshua Cayley +- Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nci_ood_proteinfold.md b/pages/activities/nci_ood_proteinfold.md new file mode 100644 index 0000000..83ca1a7 --- /dev/null +++ b/pages/activities/nci_ood_proteinfold.md @@ -0,0 +1,34 @@ +--- +title: OpenOnDemand GUI ProteinFold app +type: activity_inprogress +--- + +### Details: + +- Numerous structure prediction methods are available via the command line. +- Web services with graphical interfaces are freely available with limited capacity. +- OpenOnDemand provides a simple graphical interface to HPC systems. +- Several institutional HPCs have an OpenOnDemand deployment (eg KOD @ UNSW, ARE @ NCI) + +### Completed: +- [x] Pilot app developed and hosted on Katana at UNSW + +### In Progress +- [ ] Adapt pilot ProteinFold app for ARE at NCI. + +### Future: +- [ ] Add support for more optional settings in web form interface. + +
+KOD-proteinfold +
Screenshot from the Katana OnDemand ProteinFold app deployed at UNSW.
+
+ +### Contributors: + +- Matthew Downton +- Kisaru Liyanage +- Joshua Cayley +- Nathan Glades +- Keiran Rowell +- Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nfcore_proteinfold.md b/pages/activities/nfcore_proteinfold.md new file mode 100644 index 0000000..b3de0e4 --- /dev/null +++ b/pages/activities/nfcore_proteinfold.md @@ -0,0 +1,38 @@ +--- +title: nf-core ProteinFold v2.0 Release +type: activity_inprogress +--- + +### Details: + +- Molecular structure prediction tools require large reference databases and varied computational infrastructure +- Nextflow provides the tools to standardize workflows for portable and optimized deployment +- nfcore ProteinFold is a nextflow pipeline with support for numerous structure prediction tools under a unified API +- The v2.0 release contributes significant new functionality to the pipeline +- Collaboration with Barcelona CRG + +### Completed + +- [x] Config optimized for efficient utilization for Gadi at NCI +- [x] Add RosettaFold-All-Atom +- [x] Add HelixFold3 +- [x] Add Boltz-1 +- [x] Add AlphaFold3 (BYO weights) +- [x] Add support for local MSA search for Boltz-1 +- [x] Add standardized reporting with visualisation +- [x] Add support for quality metrics in output reporting +- [x] Add process labels to improve efficient use of infrastructure + +### In Progress + +- [ ] Add minituare reference databases for fast troubleshooting +- [ ] De-duplicate reference datasets across different methods + +### Contributors: + +- Ziad Al-Bkhetan +- Mitchell O'brien +- Joshua Cayley +- Nathan Glades +- Keiran Rowell +- Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nfcore_proteinfold_pawsey.md b/pages/activities/nfcore_proteinfold_pawsey.md new file mode 100644 index 0000000..665552b --- /dev/null +++ b/pages/activities/nfcore_proteinfold_pawsey.md @@ -0,0 +1,28 @@ +--- +title: nf-core ProteinFold at Pawsey +type: activity_inprogress +--- + +### Details: + +- Deep Learning models work natively with NVIDIA hardware. +- Setonix at Pawsey contains a large number of AMD GPUs. +- Models can be made to work with AMD hardware available at Pawsey. + +### Completed: +- [x] Build AMD compatible container for AlphaFold2 +- [x] Build AMD compatible container for Boltz-1 +- [x] Build AMD compatible container for ESMFold + +### In Progress: +- [ ] Adapt containers for compatibility with nfcore proteinfold +- [ ] Test nfcore proteinfold workflow at Pawsey + +### Future: +- [ ] Build AMD compatible container for Boltz-2 +- [ ] ProteinFold config optimized for Pawsey + +### Contributors: + +- Sarah Beecroft +- Joshua Cayley \ No newline at end of file diff --git a/pages/activities/protein_design_seminars.md b/pages/activities/protein_design_seminars.md new file mode 100644 index 0000000..1431a36 --- /dev/null +++ b/pages/activities/protein_design_seminars.md @@ -0,0 +1,31 @@ +--- +title: Protein Design Seminar Series (2025) +type: activity_inprogress +--- + +### Details + +- Computational protein design can produce synthetic proteins that disrupt the function of a target protein. +- Australian community members are actively using protein design technology to solve biological problems. +- Community members will host a monthly seminar series to share knowledge on protein design strategies to get the best outcomes from protein design projects. + +Registration is available [here](https://www.eventbrite.com.au/e/webinar-leveraging-deep-learning-to-design-custom-protein-binding-proteins-tickets-1414347163439?aff=oddtdtcreator) + +| Date | Time | Speaker(s) | Topic | +|---------------|------------|--------------------|-------| +| 15 July | 12pm AEST | Rhys Grinter | Using AI protein design to design binding proteins to challenging bacterial transporters | +| 12 August | 12pm AEST | TBC | TBC | +| 16 September | 12pm AEST | Richard Birkinshaw | Using in silico design methods to create de novo proteins that selectively modulate apoptosis | +| 7 October | 12pm AEST* | Josh Hardy | Introducing ProteinDJ: A modular and open-source framework for protein design workflows | +| 11 November | 12pm AEST* | TBC | TBC | +| *Affected by daylight savings | + +### Contributors + +- Gavin Knott +- Rhys Grinter +- Josh Hardy +- Richard Birkinshaw +- Kate Michie +- Johan Gustaffson +- Melissa Burke \ No newline at end of file From 24bf359167a70ebc9cc2c33a7680e0c0b2b5e1b1 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Tue, 17 Jun 2025 22:04:16 +1000 Subject: [PATCH 49/66] Add granularity to external resources --- _data/sidebars/main.yml | 12 ++++- _includes/resource-table-communities.html | 56 +++++++++++++++++++++++ _includes/resource-table-guides.html | 56 +++++++++++++++++++++++ _includes/resource-table-servers.html | 56 +++++++++++++++++++++++ _includes/resource-table-videos.html | 56 +++++++++++++++++++++++ _includes/resource-table-viz.html | 56 +++++++++++++++++++++++ pages/external_resources.md | 6 +-- pages/resources/external_communities.md | 8 ++++ pages/resources/external_guides.md | 8 ++++ pages/resources/external_servers.md | 8 ++++ pages/resources/external_videos.md | 8 ++++ pages/resources/external_viz.md | 8 ++++ 12 files changed, 334 insertions(+), 4 deletions(-) create mode 100644 _includes/resource-table-communities.html create mode 100644 _includes/resource-table-guides.html create mode 100644 _includes/resource-table-servers.html create mode 100644 _includes/resource-table-videos.html create mode 100644 _includes/resource-table-viz.html create mode 100644 pages/resources/external_communities.md create mode 100644 pages/resources/external_guides.md create mode 100644 pages/resources/external_servers.md create mode 100644 pages/resources/external_videos.md create mode 100644 pages/resources/external_viz.md diff --git a/_data/sidebars/main.yml b/_data/sidebars/main.yml index 2f83d14..061c23c 100644 --- a/_data/sidebars/main.yml +++ b/_data/sidebars/main.yml @@ -6,7 +6,17 @@ subitems: - title: How-to Guides url: /guides - title: External resources - url: /external_resources + subitems: + - title: Servers + url: external_servers + - title: Guides + url: external_guides + - title: Visualization + url: external_viz + - title: Videos + url: external_videos + - title: Communities + url: external_communities - title: Contributing url: /contributing - title: Contributors diff --git a/_includes/resource-table-communities.html b/_includes/resource-table-communities.html new file mode 100644 index 0000000..ed606bd --- /dev/null +++ b/_includes/resource-table-communities.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +
Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "Online communities" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/_includes/resource-table-guides.html b/_includes/resource-table-guides.html new file mode 100644 index 0000000..0a5ded8 --- /dev/null +++ b/_includes/resource-table-guides.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "Computational structural bio guides and tutorials" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/_includes/resource-table-servers.html b/_includes/resource-table-servers.html new file mode 100644 index 0000000..762ee2a --- /dev/null +++ b/_includes/resource-table-servers.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "Webservers and computing resources" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/_includes/resource-table-videos.html b/_includes/resource-table-videos.html new file mode 100644 index 0000000..6bbee88 --- /dev/null +++ b/_includes/resource-table-videos.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "YouTube talks and tutorials" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/_includes/resource-table-viz.html b/_includes/resource-table-viz.html new file mode 100644 index 0000000..b4e7a78 --- /dev/null +++ b/_includes/resource-table-viz.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "Protein viz guides and tutorials" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/pages/external_resources.md b/pages/external_resources.md index d92c055..46e9dc8 100644 --- a/pages/external_resources.md +++ b/pages/external_resources.md @@ -1,8 +1,8 @@ --- -title: External resources +title: External Resources page_id: external_resources -datatable: true +#datatable: true type: resources --- -{% include resource-table-all.html %} + diff --git a/pages/resources/external_communities.md b/pages/resources/external_communities.md new file mode 100644 index 0000000..ef10f51 --- /dev/null +++ b/pages/resources/external_communities.md @@ -0,0 +1,8 @@ +--- +title: External Communities +page_id: external_resources_communities +datatable: true +type: resources +--- + +{% include resource-table-communities.html %} diff --git a/pages/resources/external_guides.md b/pages/resources/external_guides.md new file mode 100644 index 0000000..cadec2b --- /dev/null +++ b/pages/resources/external_guides.md @@ -0,0 +1,8 @@ +--- +title: External Guides +page_id: external_resources_guides +datatable: true +type: resources +--- + +{% include resource-table-guides.html %} diff --git a/pages/resources/external_servers.md b/pages/resources/external_servers.md new file mode 100644 index 0000000..248e7fd --- /dev/null +++ b/pages/resources/external_servers.md @@ -0,0 +1,8 @@ +--- +title: External Resources & Servers +page_id: external_resources_servers +datatable: true +type: resources +--- + +{% include resource-table-servers.html %} diff --git a/pages/resources/external_videos.md b/pages/resources/external_videos.md new file mode 100644 index 0000000..a49d784 --- /dev/null +++ b/pages/resources/external_videos.md @@ -0,0 +1,8 @@ +--- +title: External Videos +page_id: external_resources_videos +datatable: true +type: resources +--- + +{% include resource-table-videos.html %} diff --git a/pages/resources/external_viz.md b/pages/resources/external_viz.md new file mode 100644 index 0000000..103b940 --- /dev/null +++ b/pages/resources/external_viz.md @@ -0,0 +1,8 @@ +--- +title: External Visualization +page_id: external_resources_viz +datatable: true +type: resources +--- + +{% include resource-table-viz.html %} From 9a4bd2320b101dbe8b5fec27dd046dcf332aa69b Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Tue, 17 Jun 2025 22:04:36 +1000 Subject: [PATCH 50/66] Show sidebar on landing page --- index.md | 12 +++--------- 1 file changed, 3 insertions(+), 9 deletions(-) diff --git a/index.md b/index.md index 2e6fd4e..69ebc9b 100644 --- a/index.md +++ b/index.md @@ -2,8 +2,8 @@ title: Welcome toc: false # Special sidebar rules for news on the index page are included in layouts/default.html, as in https://github.com/workflowhub-eu/about/blob/596b18d7ab1055ee1e53bc98a3bd120a06518e06/_layouts/default.html -hide_sidebar: true -sidebar: true +#hide_sidebar: true +#sidebar: true tiles: - title: "Join the conversation" @@ -13,13 +13,7 @@ tiles: This website is a virtual meeting place and hub for all users of **computing for structural biology research in Australia**. This is a collective community effort. It can be what we make it! -{% include tiles-simple.html target = "tiles" %} - -## What resources would you like to access? - -{% include section-navigation-tiles.html type="resources" sort=false %} - - +{% include tiles-simple.html target = "tiles" col = "1" %} From f5d4759eeab4c4bad5163a051ea9880caa10d7d0 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Wed, 18 Jun 2025 11:13:21 +1000 Subject: [PATCH 51/66] Update NCI contributors --- pages/activities/nci_data_collections.md | 2 ++ pages/activities/nci_ood_proteinfold.md | 1 + 2 files changed, 3 insertions(+) diff --git a/pages/activities/nci_data_collections.md b/pages/activities/nci_data_collections.md index 94cda64..f7f8f8f 100644 --- a/pages/activities/nci_data_collections.md +++ b/pages/activities/nci_data_collections.md @@ -23,5 +23,7 @@ This activity aims to create a stable release of up-to-date reference data (with ### Contributors - Matthew Downton +- Kisaru Liyanage +- Wenjing Xue - Joshua Cayley - Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nci_ood_proteinfold.md b/pages/activities/nci_ood_proteinfold.md index 83ca1a7..e1e1b6a 100644 --- a/pages/activities/nci_ood_proteinfold.md +++ b/pages/activities/nci_ood_proteinfold.md @@ -28,6 +28,7 @@ type: activity_inprogress - Matthew Downton - Kisaru Liyanage +- Wenjing Xue - Joshua Cayley - Nathan Glades - Keiran Rowell From e9e624ac2ef1a786976dd36c64609697b5866887 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Wed, 18 Jun 2025 11:44:28 +1000 Subject: [PATCH 52/66] Add externel database category --- _data/sidebars/main.yml | 2 + _includes/resource-table-dbs.html | 56 +++++++++++++++++++++++++++ pages/resources/external_databases.md | 8 ++++ 3 files changed, 66 insertions(+) create mode 100644 _includes/resource-table-dbs.html create mode 100644 pages/resources/external_databases.md diff --git a/_data/sidebars/main.yml b/_data/sidebars/main.yml index 061c23c..3824304 100644 --- a/_data/sidebars/main.yml +++ b/_data/sidebars/main.yml @@ -9,6 +9,8 @@ subitems: subitems: - title: Servers url: external_servers + - title: Databases + url: external_databases - title: Guides url: external_guides - title: Visualization diff --git a/_includes/resource-table-dbs.html b/_includes/resource-table-dbs.html new file mode 100644 index 0000000..9a2b7f8 --- /dev/null +++ b/_includes/resource-table-dbs.html @@ -0,0 +1,56 @@ +{%- if include.tag %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | where:"related_pages", include.tag | sort_natural: "name" %} +{%- else %} +{%- assign tools = site.data.tool_and_resource_list | add_related_pages | sort_natural: "name" %} +{%- endif %} +{%- assign country_pages = site.pages | where_exp: "item", "item.search_exclude != true" | where_exp:"item","item.national_resources != nil" %} +{%- unless tools.size == 0 or tools == nil %} +Skip tool table +
+ + + + + + + + + {%- for tool in tools %} + {% assign found = false %} + {% for desc in tool.Type %} + {% if desc == "Reference databases" %} + {% assign found = true %} + {% endif %} + {% endfor %} + {% if found %} + + {% if tool.URL %} + + {%- else %} + + {%- endif %} + + + {%- endif %} + {%- endfor %} + +
How-to Guide or resource {%- if include.tag -%} + + + {%- endif %} + Description
{{tool.Title}}{{tool.Title}}{{tool.Description}} + {%- if tool.instance_of or tool.how_to_access or instances_tool != 0 and total_county_tools != 0 and include.tag != nil %} + {%- assign linked_tool = site.data.tool_and_resource_list | where:"id", tool.instance_of | first %} +
+ {%- if linked_tool %} + {{linked_tool.name}} + {%- endif %} + {%- if tool.how_to_access %} + + {%- endif %} +
+ {%- endif %} +
+
+{%- endunless %} +
\ No newline at end of file diff --git a/pages/resources/external_databases.md b/pages/resources/external_databases.md new file mode 100644 index 0000000..7b067d1 --- /dev/null +++ b/pages/resources/external_databases.md @@ -0,0 +1,8 @@ +--- +title: External Databases +page_id: external_resources_dbs +datatable: true +type: resources +--- + +{% include resource-table-dbs.html %} From 1ad93093c54672bfa2ff6f327db8f170d2ffbf8d Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Thu, 19 Jun 2025 16:13:26 +1000 Subject: [PATCH 53/66] Update activity contributor lists --- pages/activities/batch_structure_prediction.md | 1 - pages/activities/nci_ood_proteinfold.md | 1 - pages/activities/nfcore_proteinfold.md | 1 - 3 files changed, 3 deletions(-) diff --git a/pages/activities/batch_structure_prediction.md b/pages/activities/batch_structure_prediction.md index 476a6e2..ab233e5 100644 --- a/pages/activities/batch_structure_prediction.md +++ b/pages/activities/batch_structure_prediction.md @@ -35,7 +35,6 @@ This activity involves developing optimized batch workflows for structure predic - Ziad Al-Bkhetan - Mitchell O'brien - Joshua Cayley -- Nathan Glades - Keiran Rowell - Cameron Hyde - Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nci_ood_proteinfold.md b/pages/activities/nci_ood_proteinfold.md index e1e1b6a..692eda1 100644 --- a/pages/activities/nci_ood_proteinfold.md +++ b/pages/activities/nci_ood_proteinfold.md @@ -30,6 +30,5 @@ type: activity_inprogress - Kisaru Liyanage - Wenjing Xue - Joshua Cayley -- Nathan Glades - Keiran Rowell - Thomas Litfin \ No newline at end of file diff --git a/pages/activities/nfcore_proteinfold.md b/pages/activities/nfcore_proteinfold.md index b3de0e4..9a26199 100644 --- a/pages/activities/nfcore_proteinfold.md +++ b/pages/activities/nfcore_proteinfold.md @@ -33,6 +33,5 @@ type: activity_inprogress - Ziad Al-Bkhetan - Mitchell O'brien - Joshua Cayley -- Nathan Glades - Keiran Rowell - Thomas Litfin \ No newline 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a/pages/activities/bindcraft_access.md b/pages/activities/bindcraft_access.md index 5bab604..35db10c 100644 --- a/pages/activities/bindcraft_access.md +++ b/pages/activities/bindcraft_access.md @@ -5,11 +5,6 @@ type: activity_inprogress ### Details -
-BindCraft pipeline -
- - - [BindCraft](https://github.com/martinpacesa/BindCraft) is an end-to-end solution for protein binder design. - BindCraft was widely used by participants in a recent blind evaluation ([Adaptyv Bio](https://www.adaptyvbio.com/blog/po104)) of protein binder design tools. - Several independent groups generated de novo designed binders with competitive affinity to the natural ligand using the BindCraft tool. From 12a31cbcfc1ba41e3ae786258918e7462f8af06f Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Fri, 20 Jun 2025 15:01:16 +1000 Subject: [PATCH 55/66] Add activity content suggestions and minor syntax fixes --- pages/activities/infrastructure_roadmap.md | 11 ++++--- pages/activities/nci_data_collections.md | 4 +-- pages/activities/nci_ood_proteinfold.md | 4 +-- pages/activities/nfcore_proteinfold.md | 32 +++++++++---------- pages/activities/nfcore_proteinfold_pawsey.md | 14 ++++---- 5 files changed, 33 insertions(+), 32 deletions(-) diff --git a/pages/activities/infrastructure_roadmap.md b/pages/activities/infrastructure_roadmap.md index 4d23758..647873c 100644 --- a/pages/activities/infrastructure_roadmap.md +++ b/pages/activities/infrastructure_roadmap.md @@ -5,14 +5,15 @@ type: activity_inprogress ### Details: -The infrastructure roadmap document intends to establish computing infrastructure priotities for the national structural biology community. +The infrastructure roadmap document describes the existing national landscape, identifies and prioritizes critical research bottlenecks, and proposes a national strategy to unlock the immense potential of computational structural biology for Australian researchers. ### Completed: - [x] Initial draft of infrastructure roadmap. -- [x] Review from community academic panel. -- [x] Review from community members and infrastructure partners. -- [x] International review. +- [x] Initial community feedback incorporated, content updated, implementation section added. +- [x] Review and updates based on feedback from co-authors and academic panel. +- [x] Review and updates based on feedback from community and BioCommons infrastructure partners. +- [x] Review and updates based on feedback from international experts. ### In Progress: - [ ] Addressing final review comments. @@ -22,4 +23,4 @@ The infrastructure roadmap document intends to establish computing infrastructur ### Contributors - Australian Structural Biology Computing Community -- International Reviewers \ No newline at end of file +- Australian BioCommons and infrastructure partners \ No newline at end of file diff --git a/pages/activities/nci_data_collections.md b/pages/activities/nci_data_collections.md index f7f8f8f..6abf07d 100644 --- a/pages/activities/nci_data_collections.md +++ b/pages/activities/nci_data_collections.md @@ -15,10 +15,10 @@ This activity aims to create a stable release of up-to-date reference data (with ### Completed: - [x] Catalog latest version of reference data. -- [x] Harmonize data across different structure prediction models (AlphaFold2, AlphaFold3, Boltz, ColabFold, HelixFold3, RosettaFold-AA) +- [x] Harmonize data across different structure prediction models (AlphaFold2, AlphaFold3, Boltz, ColabFold, HelixFold3, RosettaFold-AA). ### In Progress: -- [ ] NCI Data Collection EOI +- [ ] NCI Data Collection EOI. ### Contributors diff --git a/pages/activities/nci_ood_proteinfold.md b/pages/activities/nci_ood_proteinfold.md index 692eda1..d2dfe59 100644 --- a/pages/activities/nci_ood_proteinfold.md +++ b/pages/activities/nci_ood_proteinfold.md @@ -8,10 +8,10 @@ type: activity_inprogress - Numerous structure prediction methods are available via the command line. - Web services with graphical interfaces are freely available with limited capacity. - OpenOnDemand provides a simple graphical interface to HPC systems. -- Several institutional HPCs have an OpenOnDemand deployment (eg KOD @ UNSW, ARE @ NCI) +- Several institutional HPCs have an OpenOnDemand deployment (eg KOD @ UNSW, ARE @ NCI). ### Completed: -- [x] Pilot app developed and hosted on Katana at UNSW +- [x] Pilot app developed and hosted on Katana at UNSW. ### In Progress - [ ] Adapt pilot ProteinFold app for ARE at NCI. diff --git a/pages/activities/nfcore_proteinfold.md b/pages/activities/nfcore_proteinfold.md index 9a26199..9889083 100644 --- a/pages/activities/nfcore_proteinfold.md +++ b/pages/activities/nfcore_proteinfold.md @@ -5,28 +5,28 @@ type: activity_inprogress ### Details: -- Molecular structure prediction tools require large reference databases and varied computational infrastructure -- Nextflow provides the tools to standardize workflows for portable and optimized deployment -- nfcore ProteinFold is a nextflow pipeline with support for numerous structure prediction tools under a unified API -- The v2.0 release contributes significant new functionality to the pipeline -- Collaboration with Barcelona CRG +- Molecular structure prediction tools require large reference databases and varied computational infrastructure. +- Nextflow provides the tools to standardize workflows for portable and optimized deployment. +- nfcore [ProteinFold](https://nf-co.re/proteinfold/1.1.1) is a nextflow pipeline with support for numerous structure prediction tools under a unified API. +- The upcoming v2.0 release contributes significant new functionality to the pipeline. +- [Collaboration](https://www.biocommons.org.au/news/nf-core-hackathon-2025) with Barcelona Centre for Genomic Regulation ([CRG](https://www.crg.eu/)). ### Completed -- [x] Config optimized for efficient utilization for Gadi at NCI -- [x] Add RosettaFold-All-Atom -- [x] Add HelixFold3 -- [x] Add Boltz-1 -- [x] Add AlphaFold3 (BYO weights) -- [x] Add support for local MSA search for Boltz-1 -- [x] Add standardized reporting with visualisation -- [x] Add support for quality metrics in output reporting -- [x] Add process labels to improve efficient use of infrastructure +- [x] Config optimized for efficient utilization for Gadi at NCI. +- [x] Add RosettaFold-All-Atom. +- [x] Add HelixFold3. +- [x] Add Boltz-1. +- [x] Add AlphaFold3 (BYO weights). +- [x] Add support for local MSA search for Boltz-1. +- [x] Add standardized reporting with visualisation. +- [x] Add support for quality metrics in output reporting. +- [x] Add process labels to improve efficient use of infrastructure. ### In Progress -- [ ] Add minituare reference databases for fast troubleshooting -- [ ] De-duplicate reference datasets across different methods +- [ ] Add minituare reference databases for fast troubleshooting. +- [ ] De-duplicate reference datasets across different methods. ### Contributors: diff --git a/pages/activities/nfcore_proteinfold_pawsey.md b/pages/activities/nfcore_proteinfold_pawsey.md index 665552b..95ab723 100644 --- a/pages/activities/nfcore_proteinfold_pawsey.md +++ b/pages/activities/nfcore_proteinfold_pawsey.md @@ -10,17 +10,17 @@ type: activity_inprogress - Models can be made to work with AMD hardware available at Pawsey. ### Completed: -- [x] Build AMD compatible container for AlphaFold2 -- [x] Build AMD compatible container for Boltz-1 -- [x] Build AMD compatible container for ESMFold +- [x] Build AMD compatible container for AlphaFold2. +- [x] Build AMD compatible container for Boltz-1. +- [x] Build AMD compatible container for ESMFold. ### In Progress: -- [ ] Adapt containers for compatibility with nfcore proteinfold -- [ ] Test nfcore proteinfold workflow at Pawsey +- [ ] Adapt containers for compatibility with nfcore proteinfold. +- [ ] Test nfcore proteinfold workflow at Pawsey. ### Future: -- [ ] Build AMD compatible container for Boltz-2 -- [ ] ProteinFold config optimized for Pawsey +- [ ] Build AMD compatible container for Boltz-2. +- [ ] ProteinFold config optimized for Pawsey. ### Contributors: From 527e8c576f090833298f33c1193f2dbdf0371638 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Fri, 20 Jun 2025 19:01:11 +1000 Subject: [PATCH 56/66] Update contributors using template format --- _data/CONTRIBUTORS.yml | 67 +++++++++++++++++-- .../activities/batch_structure_prediction.md | 12 +--- pages/activities/bindcraft_access.md | 8 +-- pages/activities/infrastructure_roadmap.md | 2 +- pages/activities/nci_data_collections.md | 11 +-- pages/activities/nci_ood_proteinfold.md | 12 +--- pages/activities/nfcore_proteinfold.md | 11 +-- pages/activities/nfcore_proteinfold_pawsey.md | 8 +-- pages/activities/protein_design_seminars.md | 13 +--- 9 files changed, 76 insertions(+), 68 deletions(-) diff --git a/_data/CONTRIBUTORS.yml b/_data/CONTRIBUTORS.yml index 61f9550..2d84fa0 100644 --- a/_data/CONTRIBUTORS.yml +++ b/_data/CONTRIBUTORS.yml @@ -47,9 +47,64 @@ Michael Healy: orcid: 0000-0003-2924-9179 affiliation: Postdoctoral Research Fellow, University of Queensland -# Josh was listed as a contributor during testing - checked with him to remove -- KR -#Joshua Storm Caley: -#git: jscgh -#email: j.caley@unsw.edu.au -#orcid: 0000-0002-9374-0969 -#affiliation: Computational Systems Officer, Structural Biology Facility UNSW +Joshua Storm Caley: + git: jscgh + email: j.caley@unsw.edu.au + orcid: 0000-0002-9374-0969 + affiliation: Computational Systems Officer, Structural Biology Facility UNSW + +Thomas Litfin: + git: tlitfin-unsw + email: t.litfin@unsw.edu.au + orcid: 0000-0002-4863-3865 + affiliation: Senior Research Associate, Structural Biology Facility UNSW + +Ziad Al-Bkhetan: + git: ziadbkh + orcid: 0000-0002-4032-5331 + affiliation: Product Manager, Australian BioCommons + +Sarah Beecroft: + git: SarahBeecroft + affiliation: Bioinformatics Applications Specialist, Pawsey Supercomputing Research Centre + +Cameron Hyde: + git: neoformit + orcid: 0000-0002-5913-9766 + affiliation: Bioinformatician, Queensland Cyber Infrastructure Foundation (QCIF) + +Mitchell O'Brien: + git: Mitchob + affiliation: Senior Bioinformatics Engineer, Sydney Informatics Hub + +Matthew Downton: + git: mattdton + orcid: 0000-0002-4693-1965 + affiliation: Associate Director - Performance Optimisation, National Computational Infrastructure (NCI) + +Kisaru Liyanage: + git: kisarur + affiliation: HPC specialist (Life and Health Sciences), National Computational Infrastructure (NCI) + +Wenjing Xue: + affiliation: HPC Specialist (Life and Health Sciences), National Computational Infrastructure (NCI) + +Gavin Knott: + affiliation: Group Leader, Monash Biomedicine Discovery Institute, Monash University + orcid: 0000-0002-9007-6273 + +Rhys Grinter: + affiliation: Group Leader, University of Melbourne + orcid: 0000-0002-8195-5348 + +Josh Hardy: + affiliation: Senior Research Officer, Walter and Eliza Hall Institute of Medical Research + orcid: 0000-0002-8014-8552 + +Richard Birkinshaw: + affiliation: Senior Research Scientist, Walter and Eliza Hall Institute of Medical Research + orcid: 0000-0003-1825-0182 + +Melissa Burke: + affiliation: Training Manager, Australian BioCommons + orcid: 0000-0002-5571-8664 \ No newline at end of file diff --git a/pages/activities/batch_structure_prediction.md b/pages/activities/batch_structure_prediction.md index ab233e5..1293d2c 100644 --- a/pages/activities/batch_structure_prediction.md +++ b/pages/activities/batch_structure_prediction.md @@ -1,6 +1,7 @@ --- title: Batch Structure Prediction Workflows type: activity_inprogress +contributors: [Ziad Al-Bkhetan, Mitchell O'Brien, Joshua Storm Caley, Keiran Rowell, Cameron Hyde, Thomas Litfin] --- ### Details: @@ -28,13 +29,4 @@ This activity involves developing optimized batch workflows for structure predic ### Future: - [ ] Develop Galaxy workflow to take advantage of re-using MSAs. -- [ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. - -### Contributors: - -- Ziad Al-Bkhetan -- Mitchell O'brien -- Joshua Cayley -- Keiran Rowell -- Cameron Hyde -- Thomas Litfin \ No newline at end of file +- [ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. \ No newline at end of file diff --git a/pages/activities/bindcraft_access.md b/pages/activities/bindcraft_access.md index 35db10c..e122a3f 100644 --- a/pages/activities/bindcraft_access.md +++ b/pages/activities/bindcraft_access.md @@ -1,6 +1,7 @@ --- title: Community Access to BindCraft type: activity_inprogress +contributors: [Ziad Al-Bkhetan, Thomas Litfin] --- ### Details @@ -27,9 +28,4 @@ type: activity_inprogress ### Future: -- [ ] OpenOnDemand app for running BindCraft from a graphical web interface. - -### Contributors: - -- Ziad Al-Bkhetan -- Thomas Litfin \ No newline at end of file +- [ ] OpenOnDemand app for running BindCraft from a graphical web interface. \ No newline at end of file diff --git a/pages/activities/infrastructure_roadmap.md b/pages/activities/infrastructure_roadmap.md index 647873c..c62eb0b 100644 --- a/pages/activities/infrastructure_roadmap.md +++ b/pages/activities/infrastructure_roadmap.md @@ -21,6 +21,6 @@ The infrastructure roadmap document describes the existing national landscape, i ### Future: - [ ] Publication to Zenodo. -### Contributors +### Contributors: - Australian Structural Biology Computing Community - Australian BioCommons and infrastructure partners \ No newline at end of file diff --git a/pages/activities/nci_data_collections.md b/pages/activities/nci_data_collections.md index 6abf07d..df566db 100644 --- a/pages/activities/nci_data_collections.md +++ b/pages/activities/nci_data_collections.md @@ -1,6 +1,7 @@ --- title: NCI Data Collection type: activity_inprogress +contributors: [Matthew Downton, Kisaru Liyanage, Wenjing Xue, Joshua Storm Caley, Thomas Litfin] --- ### Details @@ -18,12 +19,4 @@ This activity aims to create a stable release of up-to-date reference data (with - [x] Harmonize data across different structure prediction models (AlphaFold2, AlphaFold3, Boltz, ColabFold, HelixFold3, RosettaFold-AA). ### In Progress: -- [ ] NCI Data Collection EOI. - -### Contributors - -- Matthew Downton -- Kisaru Liyanage -- Wenjing Xue -- Joshua Cayley -- Thomas Litfin \ No newline at end of file +- [ ] NCI Data Collection EOI. \ No newline at end of file diff --git a/pages/activities/nci_ood_proteinfold.md b/pages/activities/nci_ood_proteinfold.md index d2dfe59..86b4511 100644 --- a/pages/activities/nci_ood_proteinfold.md +++ b/pages/activities/nci_ood_proteinfold.md @@ -1,6 +1,7 @@ --- title: OpenOnDemand GUI ProteinFold app type: activity_inprogress +contributors: [Matthew Downton, Kisaru Liyanage, Wenjing Xue, Joshua Storm Caley, Keiran Rowell, Thomas Litfin] --- ### Details: @@ -22,13 +23,4 @@ type: activity_inprogress
KOD-proteinfold
Screenshot from the Katana OnDemand ProteinFold app deployed at UNSW.
-
- -### Contributors: - -- Matthew Downton -- Kisaru Liyanage -- Wenjing Xue -- Joshua Cayley -- Keiran Rowell -- Thomas Litfin \ No newline at end of file + \ No newline at end of file diff --git a/pages/activities/nfcore_proteinfold.md b/pages/activities/nfcore_proteinfold.md index 9889083..e6aa8bc 100644 --- a/pages/activities/nfcore_proteinfold.md +++ b/pages/activities/nfcore_proteinfold.md @@ -1,6 +1,7 @@ --- title: nf-core ProteinFold v2.0 Release type: activity_inprogress +contributors: [Ziad Al-Bkhetan, Mitchell O'Brien, Joshua Storm Caley, Keiran Rowell, Thomas Litfin] --- ### Details: @@ -26,12 +27,4 @@ type: activity_inprogress ### In Progress - [ ] Add minituare reference databases for fast troubleshooting. -- [ ] De-duplicate reference datasets across different methods. - -### Contributors: - -- Ziad Al-Bkhetan -- Mitchell O'brien -- Joshua Cayley -- Keiran Rowell -- Thomas Litfin \ No newline at end of file +- [ ] De-duplicate reference datasets across different methods. \ No newline at end of file diff --git a/pages/activities/nfcore_proteinfold_pawsey.md b/pages/activities/nfcore_proteinfold_pawsey.md index 95ab723..d6b1e35 100644 --- a/pages/activities/nfcore_proteinfold_pawsey.md +++ b/pages/activities/nfcore_proteinfold_pawsey.md @@ -1,6 +1,7 @@ --- title: nf-core ProteinFold at Pawsey type: activity_inprogress +contributors: [Sarah Beecroft, Joshua Storm Caley] --- ### Details: @@ -20,9 +21,4 @@ type: activity_inprogress ### Future: - [ ] Build AMD compatible container for Boltz-2. -- [ ] ProteinFold config optimized for Pawsey. - -### Contributors: - -- Sarah Beecroft -- Joshua Cayley \ No newline at end of file +- [ ] ProteinFold config optimized for Pawsey. \ No newline at end of file diff --git a/pages/activities/protein_design_seminars.md b/pages/activities/protein_design_seminars.md index 1431a36..ecf264e 100644 --- a/pages/activities/protein_design_seminars.md +++ b/pages/activities/protein_design_seminars.md @@ -1,6 +1,7 @@ --- title: Protein Design Seminar Series (2025) type: activity_inprogress +contributors: [Gavin Knott, Rhys Grinter, Josh Hardy, Richard Birkinshaw, Kate Michie, Johan Gustafsson, Melissa Burke] --- ### Details @@ -18,14 +19,4 @@ Registration is available [here](https://www.eventbrite.com.au/e/webinar-leverag | 16 September | 12pm AEST | Richard Birkinshaw | Using in silico design methods to create de novo proteins that selectively modulate apoptosis | | 7 October | 12pm AEST* | Josh Hardy | Introducing ProteinDJ: A modular and open-source framework for protein design workflows | | 11 November | 12pm AEST* | TBC | TBC | -| *Affected by daylight savings | - -### Contributors - -- Gavin Knott -- Rhys Grinter -- Josh Hardy -- Richard Birkinshaw -- Kate Michie -- Johan Gustaffson -- Melissa Burke \ No newline at end of file +| *Affected by daylight savings | \ No newline at end of file From 7802e2cb05759037f1618068a6b2bce83f0653b8 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Mon, 23 Jun 2025 16:32:04 +1000 Subject: [PATCH 57/66] temporary contributor update --- _data/CONTRIBUTORS.yml | 30 ++++++++++----------- pages/activities/protein_design_seminars.md | 2 +- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/_data/CONTRIBUTORS.yml b/_data/CONTRIBUTORS.yml index 2d84fa0..ca6a701 100644 --- a/_data/CONTRIBUTORS.yml +++ b/_data/CONTRIBUTORS.yml @@ -89,22 +89,22 @@ Kisaru Liyanage: Wenjing Xue: affiliation: HPC Specialist (Life and Health Sciences), National Computational Infrastructure (NCI) -Gavin Knott: - affiliation: Group Leader, Monash Biomedicine Discovery Institute, Monash University - orcid: 0000-0002-9007-6273 +#Gavin Knott: +# affiliation: Group Leader, Monash Biomedicine Discovery Institute, Monash University +# orcid: 0000-0002-9007-6273 -Rhys Grinter: - affiliation: Group Leader, University of Melbourne - orcid: 0000-0002-8195-5348 +#Rhys Grinter: +# affiliation: Group Leader, University of Melbourne +# orcid: 0000-0002-8195-5348 -Josh Hardy: - affiliation: Senior Research Officer, Walter and Eliza Hall Institute of Medical Research - orcid: 0000-0002-8014-8552 +#Josh Hardy: +# affiliation: Senior Research Officer, Walter and Eliza Hall Institute of Medical Research +# orcid: 0000-0002-8014-8552 -Richard Birkinshaw: - affiliation: Senior Research Scientist, Walter and Eliza Hall Institute of Medical Research - orcid: 0000-0003-1825-0182 +#Richard Birkinshaw: +# affiliation: Senior Research Scientist, Walter and Eliza Hall Institute of Medical Research +# orcid: 0000-0003-1825-0182 -Melissa Burke: - affiliation: Training Manager, Australian BioCommons - orcid: 0000-0002-5571-8664 \ No newline at end of file +#Melissa Burke: +# affiliation: Training Manager, Australian BioCommons +# orcid: 0000-0002-5571-8664 \ No newline at end of file diff --git a/pages/activities/protein_design_seminars.md b/pages/activities/protein_design_seminars.md index ecf264e..eead050 100644 --- a/pages/activities/protein_design_seminars.md +++ b/pages/activities/protein_design_seminars.md @@ -1,7 +1,7 @@ --- title: Protein Design Seminar Series (2025) type: activity_inprogress -contributors: [Gavin Knott, Rhys Grinter, Josh Hardy, Richard Birkinshaw, Kate Michie, Johan Gustafsson, Melissa Burke] +#contributors: [Gavin Knott, Rhys Grinter, Josh Hardy, Richard Birkinshaw, Kate Michie, Johan Gustafsson, Melissa Burke] --- ### Details From f3e788b51d2130839406c52b9f0d7edc3e84eb56 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Mon, 23 Jun 2025 16:36:15 +1000 Subject: [PATCH 58/66] Add protein design seminar details --- pages/activities/protein_design_seminars.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pages/activities/protein_design_seminars.md b/pages/activities/protein_design_seminars.md index eead050..e2a3dcb 100644 --- a/pages/activities/protein_design_seminars.md +++ b/pages/activities/protein_design_seminars.md @@ -15,7 +15,7 @@ Registration is available [here](https://www.eventbrite.com.au/e/webinar-leverag | Date | Time | Speaker(s) | Topic | |---------------|------------|--------------------|-------| | 15 July | 12pm AEST | Rhys Grinter | Using AI protein design to design binding proteins to challenging bacterial transporters | -| 12 August | 12pm AEST | TBC | TBC | +| 12 August | 12pm AEST | Cyntia Taveneau | Icrs: AI-Designed Anti-CRISPRs as Programmable CRISPR Inhibitors | | 16 September | 12pm AEST | Richard Birkinshaw | Using in silico design methods to create de novo proteins that selectively modulate apoptosis | | 7 October | 12pm AEST* | Josh Hardy | Introducing ProteinDJ: A modular and open-source framework for protein design workflows | | 11 November | 12pm AEST* | TBC | TBC | From ae1dba39f35b8c4ac1a210a1ca3f8c915fb7d457 Mon Sep 17 00:00:00 2001 From: Thomas Litfin Date: Wed, 25 Jun 2025 11:39:38 +1000 Subject: [PATCH 59/66] Add protein design seminars --- _data/CONTRIBUTORS.yml | 31 +++++++++++++-------- pages/activities/protein_design_seminars.md | 3 +- 2 files changed, 21 insertions(+), 13 deletions(-) diff --git a/_data/CONTRIBUTORS.yml b/_data/CONTRIBUTORS.yml index ca6a701..3681820 100644 --- a/_data/CONTRIBUTORS.yml +++ b/_data/CONTRIBUTORS.yml @@ -89,22 +89,29 @@ Kisaru Liyanage: Wenjing Xue: affiliation: HPC Specialist (Life and Health Sciences), National Computational Infrastructure (NCI) -#Gavin Knott: -# affiliation: Group Leader, Monash Biomedicine Discovery Institute, Monash University -# orcid: 0000-0002-9007-6273 +Gavin Knott: + affiliation: Group Leader, Monash Biomedicine Discovery Institute, Monash University + orcid: 0000-0002-9007-6273 -#Rhys Grinter: -# affiliation: Group Leader, University of Melbourne -# orcid: 0000-0002-8195-5348 +Rhys Grinter: + affiliation: Lab head, University of Melbourne + git: RhysWG + orcid: 0000-0002-8195-5348 -#Josh Hardy: -# affiliation: Senior Research Officer, Walter and Eliza Hall Institute of Medical Research -# orcid: 0000-0002-8014-8552 +Josh Hardy: + affiliation: Senior Research Officer, Lucet Lab, WEHI + git: joshhardywehi + email: hardy.j@wehi.edu.au + orcid: 0000-0002-8014-8552 #Richard Birkinshaw: # affiliation: Senior Research Scientist, Walter and Eliza Hall Institute of Medical Research # orcid: 0000-0003-1825-0182 -#Melissa Burke: -# affiliation: Training Manager, Australian BioCommons -# orcid: 0000-0002-5571-8664 \ No newline at end of file +Melissa Burke: + affiliation: Training Manager, Australian BioCommons + orcid: 0000-0002-5571-8664 + +Cyntia Taveneau: + affiliation: Research Fellow, Knott Lab, Monash University + orcid: 0000-0002-3395-4957 \ No newline at end of file diff --git a/pages/activities/protein_design_seminars.md b/pages/activities/protein_design_seminars.md index e2a3dcb..f75eb31 100644 --- a/pages/activities/protein_design_seminars.md +++ b/pages/activities/protein_design_seminars.md @@ -1,8 +1,9 @@ --- title: Protein Design Seminar Series (2025) type: activity_inprogress -#contributors: [Gavin Knott, Rhys Grinter, Josh Hardy, Richard Birkinshaw, Kate Michie, Johan Gustafsson, Melissa Burke] +contributors: [Rhys Grinter, Gavin Knott, Cyntia Taveneau, Josh Hardy, Kate Michie, Johan Gustafsson, Melissa Burke] --- + ### Details From df3c6feb6d25b2f820359f0eec470ab28b5fdee1 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson <50811354+supernord@users.noreply.github.com> Date: Wed, 25 Jun 2025 11:32:53 +0930 Subject: [PATCH 60/66] Update update_guides.yml --- .github/workflows/update_guides.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/update_guides.yml b/.github/workflows/update_guides.yml index f622165..dab6c38 100644 --- a/.github/workflows/update_guides.yml +++ b/.github/workflows/update_guides.yml @@ -9,7 +9,7 @@ jobs: update_guides: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: setup python uses: actions/setup-python@v2 @@ -35,4 +35,4 @@ jobs: uses: ad-m/github-push-action@v0.6.0 with: github_token: ${{ secrets.GITHUB_TOKEN }} - branch: main \ No newline at end of file + branch: main From 51cde029c609aa6c4823f9b75df955e3c063e382 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 25 Jun 2025 13:30:24 +0930 Subject: [PATCH 61/66] update page structure for batch_structure_prediction.md --- pages/activities/batch_structure_prediction.md | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/pages/activities/batch_structure_prediction.md b/pages/activities/batch_structure_prediction.md index 1293d2c..22d5b32 100644 --- a/pages/activities/batch_structure_prediction.md +++ b/pages/activities/batch_structure_prediction.md @@ -17,16 +17,20 @@ This activity involves developing optimized batch workflows for structure predic ### Completed: -- [x] Add support for re-using MSAs to Galaxy Australia AlphaFold2 service. +[x] Add support for re-using MSAs to Galaxy Australia AlphaFold2 service. ### In Progress: -- [ ] Add local implementation of batch colabfoldsearch to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. -- [ ] Add mmseqs-GPU support to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. -- [ ] Add boltz interaction screening workflow to screen multiple potential partners against a protein (re-using MSA for anchor protein). -- [ ] Add option for extreme replicate sampling for AlphaFold2. +[ ] Add local implementation of batch colabfoldsearch to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. + +[ ] Add mmseqs-GPU support to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. + +[ ] Add boltz interaction screening workflow to screen multiple potential partners against a protein (re-using MSA for anchor protein). + +[ ] Add option for extreme replicate sampling for AlphaFold2. ### Future: -- [ ] Develop Galaxy workflow to take advantage of re-using MSAs. -- [ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. \ No newline at end of file +[ ] Develop Galaxy workflow to take advantage of re-using MSAs. + +[ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. \ No newline at end of file From 18a8bf1b8b3548609d1395996af2462330490f9d Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 25 Jun 2025 13:35:11 +0930 Subject: [PATCH 62/66] update page structure for batch_structure_prediction.md --- pages/activities/batch_structure_prediction.md | 18 +++++++----------- 1 file changed, 7 insertions(+), 11 deletions(-) diff --git a/pages/activities/batch_structure_prediction.md b/pages/activities/batch_structure_prediction.md index 22d5b32..1293d2c 100644 --- a/pages/activities/batch_structure_prediction.md +++ b/pages/activities/batch_structure_prediction.md @@ -17,20 +17,16 @@ This activity involves developing optimized batch workflows for structure predic ### Completed: -[x] Add support for re-using MSAs to Galaxy Australia AlphaFold2 service. +- [x] Add support for re-using MSAs to Galaxy Australia AlphaFold2 service. ### In Progress: -[ ] Add local implementation of batch colabfoldsearch to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. - -[ ] Add mmseqs-GPU support to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. - -[ ] Add boltz interaction screening workflow to screen multiple potential partners against a protein (re-using MSA for anchor protein). - -[ ] Add option for extreme replicate sampling for AlphaFold2. +- [ ] Add local implementation of batch colabfoldsearch to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. +- [ ] Add mmseqs-GPU support to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. +- [ ] Add boltz interaction screening workflow to screen multiple potential partners against a protein (re-using MSA for anchor protein). +- [ ] Add option for extreme replicate sampling for AlphaFold2. ### Future: -[ ] Develop Galaxy workflow to take advantage of re-using MSAs. - -[ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. \ No newline at end of file +- [ ] Develop Galaxy workflow to take advantage of re-using MSAs. +- [ ] Add stoichiometry screening workflow to the nfcore [proteinfold](https://nf-co.re/proteinfold/1.1.1) pipeline. \ No newline at end of file From 9d7280379b20d87de2545b089d4788d40d8e26c5 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 25 Jun 2025 13:48:17 +0930 Subject: [PATCH 63/66] update index.md, events.yml, and activities.md, delete default.html --- _data/events.yml | 7 ++++++- _layouts/default.html | 36 ------------------------------------ index.md | 4 ++++ pages/activities.md | 1 + 4 files changed, 11 insertions(+), 37 deletions(-) delete mode 100644 _layouts/default.html diff --git a/_data/events.yml b/_data/events.yml index 79abc41..2a81d98 100644 --- a/_data/events.yml +++ b/_data/events.yml @@ -23,4 +23,9 @@ startDate: 2025-06-18 endDate: 2025-06-18 description: "Visit the [rolling agenda](https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi) for details on how to join the next meeting." - location: Online \ No newline at end of file + location: Online +- name: Australian Structural Biology Computing community meeting + startDate: 2025-08-27 + endDate: 2025-08-27 + description: "Visit the [rolling agenda](https://docs.google.com/document/d/1miRyOOOW7HeDsCvzJwVEOhaAzPBve8od9WUvsAsFfcw/edit#heading=h.owmugrvs22hi) for details on how to join the next meeting." + location: Online diff --git a/_layouts/default.html b/_layouts/default.html deleted file mode 100644 index 83ddb15..0000000 --- a/_layouts/default.html +++ /dev/null @@ -1,36 +0,0 @@ - - -{% include head.html %} - -{% if jekyll.environment == "development" %}{% include dev-info.html %}{% endif %} -{% include topnav.html %} - -
- -
- - {%- unless page.sidebar == nil or page.sidebar == false %} - - {% endunless %} - - {{content}} -
-
-{%- if site.theme_variables.back_to_top or site.theme_variables.back_to_top == nil %} - -{%- endif %} -{% include footer.html %} -{% include cookie-popup.html %} - - \ No newline at end of file diff --git a/index.md b/index.md index 69ebc9b..647e578 100644 --- a/index.md +++ b/index.md @@ -16,6 +16,10 @@ This website is a virtual meeting place and hub for all users of **computing for {% include tiles-simple.html target = "tiles" col = "1" %} +## Events + +{% include events.html event_type="upcoming_event" limit=3 %} + ## Acknowledgements diff --git a/pages/activities.md b/pages/activities.md index 745c1a9..e9dc0d4 100644 --- a/pages/activities.md +++ b/pages/activities.md @@ -2,6 +2,7 @@ title: Community Activities page_id: activities type: resources +toc: false --- From abea16fd52861e1f7be8bc4e9d291852a1041e40 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Wed, 25 Jun 2025 13:53:22 +0930 Subject: [PATCH 64/66] update main.yml --- _data/sidebars/main.yml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/_data/sidebars/main.yml b/_data/sidebars/main.yml index 3824304..4ec2e90 100644 --- a/_data/sidebars/main.yml +++ b/_data/sidebars/main.yml @@ -8,17 +8,17 @@ subitems: - title: External resources subitems: - title: Servers - url: external_servers + url: /external_servers - title: Databases - url: external_databases + url: /external_databases - title: Guides - url: external_guides + url: /external_guides - title: Visualization - url: external_viz + url: /external_viz - title: Videos - url: external_videos + url: /external_videos - title: Communities - url: external_communities + url: /external_communities - title: Contributing url: /contributing - title: Contributors From 604bc5c61018452686c49238c57e454ebc4e5b73 Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Thu, 26 Jun 2025 08:45:11 +0930 Subject: [PATCH 65/66] update contributing.md --- contributing/contributing.md | 1 + index.md | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/contributing/contributing.md b/contributing/contributing.md index 2fbdca0..52d6f65 100644 --- a/contributing/contributing.md +++ b/contributing/contributing.md @@ -4,4 +4,5 @@ page_id: contributing type: resources --- +{% include callout.html type="important" content="Contributing guidelines will be available soon." %} diff --git a/index.md b/index.md index 647e578..4957d24 100644 --- a/index.md +++ b/index.md @@ -24,6 +24,6 @@ This website is a virtual meeting place and hub for all users of **computing for ## Acknowledgements This website represents a joint effort by many people at multiple Australian institutions. -A list of contributors is [available here](/contributors). +A list of contributors is [available here](contributors). {% include affiliation-tiles-selection.html %} From 248795b78a6ec7f8df9f058925aa31b010439abd Mon Sep 17 00:00:00 2001 From: Johan Gustafsson Date: Thu, 26 Jun 2025 09:38:55 +0930 Subject: [PATCH 66/66] update topnav.yml --- _data/topnav.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/_data/topnav.yml b/_data/topnav.yml index 3e3c4f8..5e72aac 100644 --- a/_data/topnav.yml +++ b/_data/topnav.yml @@ -1,7 +1,7 @@ ## ## if you want to list an external url, use external_url instead of url. the theme will apply a different link base. -subitems: -- title: Home - url: /index -- title: Working group example - url: /workgroup_index +#subitems: +#- title: Home +# url: /index +#- title: Working group example +# url: /workgroup_index