Re: [Open Babel] Generating a diverse set of conformers

[scott_m <js...@ca...>]

Thanks for the comments. I am using Open Babel 2.3.1 on a mac. The command
still doesn't ouptut multiple conformers, only the one file with one
conformer in it.

obabel input.sdf -O out.sdf --conformer --nconf 50 --score rmsd
obabel input.sdf -O out.sdf --writeconformers --nconf 50 --score rmsd

Also for python code:

import openbabel as ob
input_file='test.sdf'
mol = ob.OBMol()
cv = ob.OBConversion()
cv.SetInAndOutFormats('sdf','sdf')
cv.ReadFile(mol, input_file)
cs=ob.OBConformerSearch()
cs.Setup(mol,30,5,5,25)
cs.GetConformers(mol)
cv.WriteFile(mol, "conformers.sdf")

Is the conformer search meant to output multiple conformers or just the
lowest energy one? If it's meant to output multiple conformers, what is
missing above?

Thanks,

Scott




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