Changelogs » Oddt

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Oddt

0.6

* 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

0.5

* 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

0.4.1

* Issue warning if maximum allowed neighbor count is reached in `atom_dict`

0.4

* 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