catenate/metal-ligand-binding
Fix coordination model donor selection: restrict candidate donors to N/O/P/S/Cl/Br/I, excluding spurious carbon-donor predictions (e.g. benzoquinone ring carbons)
Metal Comparison: real coord-model complex construction, opt-in Scenario A-D, expanded metal vocabulary, CSV export, View XAI drill-down
Metal Comparison: real coord-model complex construction, opt-in Scenario A-D, expanded metal vocabulary, CSV export, View XAI drill-down
Name the tool CoordBind-XAI; correct dataset figures to 19,964 entries / 61 metals
Gate donor-attribution warning and suggestion suppression on Scenario C/D, not attribution sign alone
Fix Coord. Sites to report actual dative bond count; port denticity/peptide scope warnings to Predict tab
Fix Coord. Sites to report actual dative bond count; port denticity/peptide scope warnings to Predict tab
Add donor-atom attribution sign-anomaly warning to XAI panel
Add oligopeptide-backbone scope warning to Design Mode
feat: robust 2D layout for any inorganic complex (dynamic metal_radius, pinned donors, inter-fragment repulsion)
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Upload app.py with huggingface_hub
Add Selectivity Design tab: screen a curated library of 235 ligands for target-vs-competitor selectivity.
Migrate to Run 3 binding model + coord_only model + Design Mode tab
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Upload substructure_xai.py with huggingface_hub
Upload visualize.py with huggingface_hub
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Upload graph_builder.py with huggingface_hub
Fix header box visibility: white background on dark header
UX update: fix visibility, add Fe2+/Fe3+ metals, popular ligands, binding labels
UX update: fix visibility, add Fe2+/Fe3+ metals, popular ligands, binding labels
Metal-Ligand Binding Predictor with intuitive interpretation
initial commit