- Multiple bugfixes in oddt.interactions module
- Option to force explicitly charged atoms in interactions via
exactargument - Generate bit information for PLEC fingerprints
- Fix calculating similarity of SPLIF fingerprints
- Drop support for Python older than 3.6
- Support recent RDKit and Openbabel
- Implement PDBfixes (@marta-sd)
- Fixed ECFP bugs
- Last release that supports Python 2.7
- Virtual Screening module has ben rewritten to use batches of ligands
- Implement scoring functions based on PLEC fingerprints (linear, nn and rf)
- Add
mol.calcchargesmethod to RDKit backend - Introduce
residandresnumuniformly to both toolkits (index and PDB number) - generators of diverse conformers for OB and RDKit backends
- PLEC fingerprint bug fixes
- testing is now done by Pytest
- Protein-Ligand Extended Connectivity (PLEC) fingerprint
- PDBQT reader and writer for RDKit + Vina support
- DUD-e database wrappers
- standard deviation (SD) metric used in CASF
- RIE and BEDROC metrics
- minor bug fixes
- Issue warning if maximum allowed neighbor count is reached in
atom_dict
- Interaction Fingerprints (IFP and SIFP); by Michał Kukiełka (@mkukielka)
- Ultrafast Shape Recognition methods (USR, USRCAT, Electroshape); by Paulina Knut (@pknut) and Kinga Szyman (@kinga322)
- Extended connectivity fingerprints ECFP (internal implementation)
- Python 3.6 support