npm

open-babel

Chemical toolbox for molecular modeling and format conversion

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About

Chemical toolbox

Commands

obabelobgenobconformerobfitobgrepobminimizeobpropobrotamerobspectrophore

Examples

Convert molecular file formats (e.g., PDB to MOL2)$ obabel input.pdb -O output.mol2
Add hydrogens and generate 3D coordinates for a molecule$ obgen -H input.smi -O output.pdb
Display molecular properties like molecular weight and formula$ obprop molecule.pdb