Closed OleinikovasV closed 2 months ago
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This branch applies and further extends the features from a stale PR https://github.com/plinder-org/plinder/pull/23
Includes: documentation automation via
DocBaseModel
anddocument_properties_to_tsv
adding descriptions for user-facing annotations to pydantic.Field(description="") update ligand classification logic for is_other bugfix: for some ligands is_lipinski and is_fragment was wrongly False when the value is 0 and not None update: is_ion or is_artifact is no longer annotated as ligand types (is_lipinski, etc) fix: num_unresolved_heavy_atoms inconsistency when residue is not defined in ost renaming for consistency: Kinase name -> kinase_name renaming for consistency: ligand_num_missing_neighboring_ppi_residues -> ligand_num_missing_ppi_interface_residues... Commented out #TODO about future fixes - require another index rerun:
fix:
matched_smiles
function to replace PLIP'sresolved_smiles
fix: entry resolution for cryo-em