Hi Rafal,
There is no C++-level function to do that, but you can use Python
multiprocessing to achieve the same result with only a small efficiency
loss, due to the larger overhead of starting multiple processes as
compared to multiple threads:
from multiprocessing import Pool
from
Hello all,
Is it possible to optimize multiple conformation with constraint using more
that one thread (core)?
I have following code:
Chem.rdDistGeom.EmbedMultipleConfs(mol, numConfs=100, numThreads=10)
ffps = ChemicalForceFields.MMFFGetMoleculeProperties(mol)
ff =
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