Hi Joao,
I can't reproduce that behavior on Windows using the most recent
conda-forge version of the RDKit: I always get the same values for the
first few GETAWAY descriptors and numbers 245 and 246.
Which operating system/RDKit version are you using?
-greg
-greg
On Fri, Feb 17, 2023 at 9:45 PM J Sousa <jsousachemi...@gmail.com> wrote:
> 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
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