Hi, I'm getting different results almost every time I run the script below. Sometimes the descriptors in positions 245 and 246 get different very high values. The input.sdf file goes attached.
import rdkit
from rdkit import Chem
from rdkit.Chem import Descriptors, rdMolDescriptors
suppl = Chem.SDMolSupplier('input.sdf', removeHs = False)
foutput = open("output.txt", "w")
for mol in suppl:
descriptorsGETAWAY=rdMolDescriptors.CalcGETAWAY(mol)
for item in descriptorsGETAWAY:
foutput.write("%s\n" % item)
foutput.close()
What is wrong?
Thanks,
Joao Sousa
input.sdf
Description: StarMath document
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