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Hello,
So, I embedded SMILES structures in different directories and ran my code essentially the following way
m = Chem.MolFromSmiles(source)
self.rdmol = Chem.AddHs(m)
AllChem.EmbedMolecule(self.rdmol, maxAttempts=8000)
AllChem.MMFFOptimizeMolecule(self.rdmol)
If I try to loop this code several times for different SMILES entries, however, I cannot reproduce the structures created when I call these functions only once. To my understanding the EmbedMolecule() function is seeded the same. The only way I can reproduce my single call/run, is by again doing a single call of these functions as well. Any ideas?
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Hello,
So, I embedded SMILES structures in different directories and ran my code essentially the following way
If I try to loop this code several times for different SMILES entries, however, I cannot reproduce the structures created when I call these functions only once. To my understanding the
EmbedMolecule()
function is seeded the same. The only way I can reproduce my single call/run, is by again doing a single call of these functions as well. Any ideas?Please help :(
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