Hi,
> I need to calculate the number of rotable bonds in my molecules, since a Python point of view...
> Please help me...
#!/usr/bin/python
import pybel
# This programm print number of rotatable bonds
for mol in pybel.readfile("smi", "ligand.smi"): # could be sdf or mol2
print mol.OBMol.NumRotors(), "\t", mol.OBMol.GetTitle()
Hope it helps,
Regards,
Pascal
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