📦 openbabel

20 pages

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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✨