|General Commands Manual (urm)
generate conformer/rotamer coordinates
The obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedral angles. These rotamers are not conformers -- that is, obrotamer does not perform geometry optimization after generating the rotamer structure. The obminimize tool can do geometry optimization using molecular mechanics.
obrotamer baseconformer.sdf >
Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf
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|October 10, 2019
|Open Babel 3.1