Package openbabel

• obabel(1) — a converter for chemistry and molecular modeling data files
• obchiral(1) — print molecular chirality information
• obconformer(1) — generate conformer coordinates
• obdistgen(1) — generate rough 3D coordinates for SMILES (or other 0D files)
• obenergy(1) — calculate the energy for a molecule
• obfit(1) — superimpose two molecules based on a pattern
• obgen(1) — generate 3D coordinates for a molecule
• obgrep(1) — an advanced molecular search program using SMARTS
• obgui(1) — Open Babel graphical user interface
• obminimize(1) — optimize the geometry, minimize the energy for a molecule
• obprobe(1) — create electrostatic probe grid
• obprop(1) — print standard molecular properties
• obrms(1) — Calculate the heavy-atom RMSD between two chemically identical structures
• obrotamer(1) — generate conformer/rotamer coordinates
• obrotate(1) — batch-rotate dihedral angles matching SMARTS patterns
• obspectrophore(1) — SPECTROPHORE calculator
• obsym(1) — detect 3D point group symmetry
• obtautomer(1) — enumerate tautomer SMILES and canonical tautomer SMILES
• obthermo(1) — extract the thermochemistry for a molecule
• roundtrip(1) — a comparison program for testing roundtrip conversion