Geoffrey Hutchison, Chris Morley, Noel O'Boyle, and the Blue Obelisk open-source chemistry community
Core Principles & Analysis
Derived from the OELib library and the original Babel program, Open Babel is a cross-platform C++ library and command-line suite (obabel) that interconverts more than 110 chemical file formats including SMILES, InChI, SDF, Mol2, PDB, and PDBQT.
In structure-based virtual screening, Open Babel prepares ligand libraries for AutoDock and AutoDock Vina by assigning protonation states at physiological pH, calculating Gasteiger partial charges, and generating 3D coordinates from 1D/2D strings.
Its built-in chemical expert system performs SMARTS substructure filtering, molecular fingerprint indexing for fast similarity searches across multi-million-compound files, and MMFF94/UFF force-field energy minimization.