openbabel
A chemical toolbox designed to speak the many languages of chemical data. Supports over 110 formats and provides tools for conversion, 3D structure generation, molecular searching (SMARTS), and force field calculations. Use for chemical file format conversion (SDF, PDB, SMILES, CIF, Gaussian), 3D coordinate generation from 2D structures, substructure searching with SMARTS patterns, molecular docking preparation, force field minimizations (UFF, GAFF, MMFF94), molecular fingerprints and Tanimoto coefficients, and batch processing of chemical databases.
Installation and usage
A chemical toolbox designed to speak the many languages of chemical data. Supports over 110 formats and provides tools for conversion, 3D structure generation, molecular searching (SMARTS), and force field calculations. Use for chemical file format conversion (SDF, PDB, SMILES, CIF, Gaussian), 3D coordinate generation from 2D structures, substructure searching with SMARTS patterns, molecular docking preparation, force field minimizations (UFF, GAFF, MMFF94), molecular fingerprints and Tanimoto coefficients, and batch processing of chemical databases.
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skills use openbabel