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themoenenMoenen ErbuerPhil DowneyMoenen ErbuerPhillipDowney
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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

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docs/output/markdown/commands.md

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openad/app/main_lib.py

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)
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# molecules
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from openad.molecules.mol_functions import df_has_molecules
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from openad.molecules.mol_batch_files import load_batch_molecules, merge_molecule_property_data
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from openad.molecules.mol_commands import (
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from openad.smols.smol_functions import df_has_molecules
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from openad.smols.smol_batch_files import load_batch_molecules, merge_molecule_property_data
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from openad.smols.smol_commands import (
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display_molecule,
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display_property_sources,
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add_molecule,
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show_mol,
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show_molset,
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show_molset_df,
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show_molsgrid_DEPRECATED, # TRASH
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merge_molecules,
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)
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from openad.mmols.mmol_commands import show_mmol
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from openad.molecules.molecule_cache import attach_all_results, clear_results
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from openad.smols.smol_cache import attach_all_results, clear_results
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import openad.app.login_manager as login_manager
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return merge_molecule_property_data(cmd_pointer, parser)
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elif parser.getName() == "export_molecules":
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return export_molecule_set(cmd_pointer, parser)
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elif parser.getName() == "show_molsgrid":
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return show_molsgrid_DEPRECATED(cmd_pointer, parser)
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elif parser.getName() == "show_molsgrid_df":
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return show_molsgrid_DEPRECATED(cmd_pointer, parser)
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elif parser.getName() == "show_mol":
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return show_mol(cmd_pointer, parser)
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elif parser.getName() == "show_molset":
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return show_molset(cmd_pointer, parser)
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elif parser.getName() == "show_molset_df":
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return show_molset_df(cmd_pointer, parser)
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# Macromolecules
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elif parser.getName() == "show_mmol":
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return show_mmol(cmd_pointer, parser)
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# File system commands
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elif parser.getName() == "list_files":
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return list_files(cmd_pointer, parser)

openad/core/grammar.py

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# Main
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from openad.core.help import help_dict_create
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import openad.toolkit.toolkit_main as toolkit_main # Not using "from" to avoid circular import.
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from openad.molecules.mol_grammar import mol_grammar_add
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from openad.smols.smol_grammar import smol_grammar_add
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from openad.mmols.mmol_grammar import mmol_grammar_add
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# Helpers
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grammar_help = [] # Help text
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# Add molecule grammar
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smol_grammar_add(statements=statements, grammar_help=grammar_help)
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# Add protein grammar
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mmol_grammar_add(statements=statements, grammar_help=grammar_help)
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# TODO: Organize all other grammar also by individual files
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##########################################################################
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# region - General
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##########################################################################
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)
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)
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# Add molecule Grammar
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mol_grammar_add(statements=statements, grammar_help=grammar_help)
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# endregion
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##########################################################################

openad/flask_apps/molsgrid/index.html

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openad/flask_apps/molsgrid/molsgrid.css

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