Hi,
I have some multi-molecule SDF files from ZINC and simply want to filter
> them down to keep only those with a molecular weight < 1000 and rotatable
> bonds < 20.
>
I use a python script for this. If it suits you, adjust for the file name
and file format you are using:
#!/usr/bin/python
import pybel
outputFilename = "output.smi"
output = open(outputFilename,"w")
for mol in pybel.readfile("smi", "test.smi"):
rotBonds = mol.OBMol.NumRotors()
if rotBonds < 3:
output.write(mol.write("smi"))
(needs to compile python bindings. Could include the mass filter too:
mw = mol.molwt ).
Regards,
Pascal
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