Hi everyone,
I hope to calculate the R3m descriptor which is among a family of GETAWAY
descriptors originally proposed by this paper
https://pubs.acs.org/doi/pdf/10.1021/ci015504a .
I tried writing some code as below to calculate it but obtained with a
Python list of a length of 273. I also tested with other molecules, always
ending up with a list of length 273. I am not sure what each of 273 numbers
correspond to, and in particular, which one is the R3m descriptor. Can
anyone help me understand it? Thank you.
Chenyang
from rdkit import Chem
from rdkit.Chem import AllChem
def return_getaway_descriptors(smiles):
mol = Chem.MolFromSmiles(smiles)
mol_hydrogen = Chem.AddHs(mol)
AllChem.EmbedMolecule(mol_hydrogen, randomSeed = 1234)
res = Chem.rdMolDescriptors.CalcGETAWAY(mol_hydrogen)
return res, len(res)
chlorobenzene = 'C1=CC=C(C=C1)Cl'
print (return_getaway_descriptors(chlorobenzene))
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
