Commit ab73100
Macromolecule viewer (#63)
* added 'enriched' parameter to molecule object
* fixed list files
* Removed old messy molecule API functions
* implemented reverse sort
* Support for invalid file paths and smiles in .smi files
* stash
* various
* cleanup & debugging
* Mega commit regarding persistent GUI updates
* RXN login error message update
* updated grammar in models to allow auth_group and service name without quotes
* Merged conflicts #2
* fix for unspported PDF viewing
* changed host for flask apps to 0.0.0.0
* changed host for flask apps to 0.0.0.0 port 5005 starter
* cleaned up molecules
* adding auth group to catalog model service
* adding auth group to catalog model service
* fix opena api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fix openad rxn api session management
* fine tune jupyter install
* install update
* install update
* install update
* fix openad rxn api session management
* fix openad rxn api session management
* Added command to show working set molecules
* stash
* Added openad-gui build folder
* stash show_molset
* Moved openad-gui folder inside openad folder so it is part of pip install, renamed to gui-build
* Added gui-build folder
* Move to port 0.0.0.0
* New place for the gui-build dir, updated to latest version
* show molset command + updated gui launch/shutdown messages
* Centralized duplicate normalize_mol_df and _smiles_to_iupac functions into mol_functions
* mymols fix
* debugged dataviewer display and updated notebooks
* debugged dataviewer display and updated notebooks
* enabled append for loading molecules
* First step for command
* Remove icloud duplicate files
* formatting and fox new_molecule bug
* merge properties bug
* gui notebook and readme
* markdown test
* readme & gui demo
* gui readme update
* stash
* Support for display molecules from a dataframe
* stash
* prox server major upgrade and debug visuals
* prox server major upgrade and debug visuals
* prox server major upgrade and debug visuals
* stash
* Undid renaming gui-build to gui-build-proxy
* paths for routes
* acheived build
* merge conflicts mergibg with gui_api_moe #2
* Merge conflicts #3
* Merge wrapup
* Simplified/cleaned up JL_PROXY proxy code in gui_launcher
* Demo Notebook design
* patch launcher
* notebook updates
* stash
* gui-build & gui-build-proxy wip
* Updated gui build folders
* Updated gui build folders
* stash
* initial chemchat branch
* retrieving based on name before smils)
* turn spinner off models gen for api
* API IMPROVEMENTS
* API IMPROVEMENTS
* stash
* Update readme
* Update readme 1
* Update readme 2
* Update readme 3
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* jupyter lab config sensing
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* Update readme
* Update readme
* Update readme
* Update readme
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* update for continer proxy base_url
* ollama fix
* ollama fix
* ollama fix
* update for continer proxy base_url
* demo update
* demo update
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* debug set context
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Update readme
* Updated Notebook 'Common_Client_Intro.ipynb'
* Updated Notebook 'Common_Client_Intro.ipynb' #2
* Updated readme
* Updated readme
* Updated readme
* Updated readme
* Updated readme
* Updated readme
* Updated readme
* Updated readme
* add remove
* cross origin for flask apps
* cross origin for flask apps
* cross origin for flask apps
* cross origin for flask apps
* api decode info (#58) (#59)
* api decode info
* chore: lint
Co-authored-by: Brian Duenas <brian.duenas@ibm.com>
* reinstate commented out notebook line for importing molecules
* Fixed dataviewer submit with proxy url
* static data viewer
* Refactored doc generation + added auto-copy function to openad-docs repo
* Intro command will now also source the text from the docs folder, centralizing all documentation to a single source of truth
* Docs readme
* Docs readme
* Docs readme
* Docs readme
* Docs readme
* Docs readme
* Docs readme
* fix merge batch and doco
* update version
* update version
* formatting with lint
* Fixed display run header rendering issue
* Removed superfluous old gui-build-proxy files
* Fixed command in Jupyter
* Removed banner.css which wasn't used
* Fixed notebook header layout issue ion wide screen, added remove run command
* Cleanup
* Removed trash
* Removed trash
* docs now also update main README.md file
* Updated documentation
* README.md now updated by documentation script + Analysis included in mol viewer
* Updated
* Removed gui-build and gui-build-proxy to overcome merge conflicts with main
* Restore gui-build folders from main to avoid conflicts
* Remove logger
* Macromnolecules base architecture (grammar, commands, functions, api)
* Established macromolecule file datastructure
* stash
* cif / pdb support
* Removed legacy files
* Added documentation
* Separated data formats in a separate file
* Cleanup
* cleanup
* Added search_fasta_sequence() to fetch protein by its FASTA string
* CIF meta data parsing + fetch mmol by identifier pipeline
* Moved massaging-for-human-readability of keys to frontend
* cleanup
* Removed biopython PDBParser, which was replaced with gemmi which reads pdb files as cif
* smol.json file support
* rename api routes mol to smol
* Renamed smols/mmols folders
* cleanup
* Fixed error with enrich api
* Ready for merge
* Removed mols2grid
* Removed mols2grid / molecule viewer
* Removed mols2grid / molecule viewer #2
* Removed debug loggers
* Poetry lock
* Updated GUI build
---------
Co-authored-by: Moenen Erbuer <moenen@arthur.io>
Co-authored-by: Phil Downey <phildowney@pd-work-mac.local>
Co-authored-by: Moenen Erbuer <themoenen@Moenens-MacBook-Pro.local>
Co-authored-by: Phil Downey <Phil.downey1@ibm.com>
Co-authored-by: Brian Duenas <brian.duenas@ibm.com>1 parent 75d3035 commit ab73100
1,537 files changed
Lines changed: 67954 additions & 555990 deletions
File tree
- docs/output/markdown
- openad
- app
- core
- flask_apps
- molsgrid
- molviewer
- 3dmol
- jsmol
- j2s
- JM
- FF
- data
- JS
- sg
- json
- JU
- colorschemes
- JV
- binding
- J
- adapter/writers
- atomdata
- bspt
- dssx
- geodesic
- inchi
- io
- jvxl
- api
- calc
- data
- readers
- popup
- renderspecial
- render
- shapecgo
- shapespecial
- shape
- translation
- _ES6
- _WASM
- core
- img
- javajs
- api
- js
- export
- img
- java
- awt
- event
- io
- lang
- reflect
- net
- text
- util
- regex
- zip
- org
- apache/tools/bzip2
- qcschema
- libs
- gui-build-proxy
- assets
- gui-build
- assets
- gui
- api
- helpers
- mmols
- molecules
- openad_model_plugin
- smols
- user_toolkits
- DS4SD/fn_search
- RXN/fn_reactions
- workers
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