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CHANGELOG.md

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Development version (Git)

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