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* 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
* 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