Development version (Git)

Version 0.8 (2021-04-02)

• Multiple bugfixes in oddt.interactions module
• Option to force explicitly charged atoms in interactions via exact argument
• Generate bit information for PLEC fingerprints
• Fix calculating similarity of SPLIF fingerprints
• Drop support for Python older than 3.6

Version 0.7 (2019-12-23)

• Support recent RDKit and Openbabel
• Implement PDBfixes (@marta-sd)
• Fixed ECFP bugs
• Last release that supports Python 2.7

Version 0.6 (2018-02-28)

• Virtual Screening module has ben rewritten to use batches of ligands
• Implement scoring functions based on PLEC fingerprints (linear, nn and rf)
• Add mol.calccharges method to RDKit backend
• Introduce resid and resnum uniformly 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

Version 0.5 (2017-12-14)

• 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

Version 0.4.1 (2017-08-09)

• Issue warning if maximum allowed neighbor count is reached in atom_dict

Version 0.4 (2017-07-17)

• 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