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Open Drug Discovery Toolkit
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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
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