--- a +++ b/CHANGELOG.md @@ -0,0 +1,45 @@ +### 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