I try to set random seed to provide reproducibility in a 3D coordinate
generation process. But in Pybel I found no way to do that. In openbabel.py
there is a class OBRandom that looks like that I need.
But when I try to set seed nothing happens.
Code:
*import pybel,openbabelrnd = openbabel.OBRandom()rnd.Seed(1)p =
pybel.readstring('smiles','CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C')p.addh()p.make3D(forcefield='uff',steps=5000)print
p.write('xyz').split('\n')*
But If I repeat it I have absolutely other output
The question is how to generate 3D coordinates in a reproducible way?
Best regards,
Sergey Sosnin
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