This topic has been touched on in other posts but I can't find any
explanation about producing multiple conformers with a particular diversity.
For example:
obabel input -O output --conformer --nconf 50 --score rmsd
- I seem to only get one conformer written to the output file. How can you
produce multiple conformers?
- Also, it would be great to see some python code for this. I put together
the code below based on the c code but I'm a bit stuck with accessing the
conformers after the GetConformer command. How do you then write the
conformer to an output file for instance?
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)
--
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