Dear RDKitters,
I'm wondering about the total number of accessible descriptors in RDKit:
This is is my code:
"
import sys
from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors
file_in = sys.argv[1]
file_out = file_in+".descr.sdf"
ms = [x for x in Chem.SDMolSupplier(file_in) if x is not None]
ms_wr = Chem.SDWriter(file_out)
nms=[x[0] for x in Descriptors._descList]
#nms.remove('MolecularFormula')
print len(Descriptors._descList)
calc = MoleculeDescriptors.MolecularDescriptorCalculator(nms)
for i in range(len(ms)):
descrs = calc.CalcDescriptors(ms[i])
for x in range(len(descrs)):
ms[i].SetProp(str(nms[x]),str(descrs[x]))
ms_wr.write(ms[i])
"
This gives me 93 descriptors in total.
A brief look and count in the Python API
http://www.rdkit.org/docs/api/rdkit.Chem.Descriptors-module.html
ends up in more than 170 descriptors.
Another brief look (no time to grasp in more depth) reveals that apparently
the fr_* descriptors have not been calculated.
What did I do wrong?
Cheers & Thanks,
Paul
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