Oddt Versions Save

Open Drug Discovery Toolkit

0.7

4 years ago
  • Support recent RDKit and Openbabel
  • Implement PDBfixer (@marta-sd)
  • Fixed ECFP bugs
  • Last release that supports Python 2.7
  • a lot of bug fixes

0.6

6 years ago
  • Virtual Screening module has been 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

6 years ago
  • 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

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

0.4

6 years ago
  • Interaction Fingerprints (IFP, SIFP, SPLIF); 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

0.3.2

7 years ago
  • use scikit-learn MLP instead of ffnet
  • many bugfixes
  • extensive code base testing

0.2.0

7 years ago
  • CLI support (oddt_cli and oddt_debug)
  • Preliminary Python 3.x support
  • Many bugfixes

0.1.15

8 years ago

0.1.14

8 years ago

0.1.13

8 years ago