-
Notifications
You must be signed in to change notification settings - Fork 5
Open
Labels
enhancementNew feature or requestNew feature or request
Description
Currently, we generate fingerprints from structure KLIFS IDs.
Add API to generate fingerprint from a PDB ID + indices for 85 binding site residues.
- Rename
kissim.io.data.KlifsToKissimDatatoKissimDatawith the following methodsKissimData.from_structure_klifs_id(structure_klifs_id, klifs_session)KissimData.from_pdb(pdb_id_or_file, chain_id, alternate_model_id, residue_ids, residue_ixs, kinase_name)- Update
kissim.io.biopython.PocketBioPythonandkissim.io.dataframe.DataFrame
- Rename
KissimDataattributestructure_klifs_id>structure_id - Add
Fingerprint.from_pdb - Add
FingerprintGenerator.from_pdb - Add
kissim.encoding.features.BaseFeature.from_pdb
Metadata
Metadata
Assignees
Labels
enhancementNew feature or requestNew feature or request