Thank you Guillaume, this is very helpful.
On Sun, Apr 12, 2020 at 3:11 AM Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> Hello,
>
>
>
> /*
>
> std::vector<std::string>
>
>
> GETAWAYNAMES={"ITH","ISH","HIC","HGM","H0u","H1u","H2u","H3u","H4u","H5u","H6u","H7u","H8u","HTu",
>
>
> "HATS0u","HATS1u","HATS2u","HATS3u","HATS4u","HATS5u","HATS6u","HATS7u","HATS8u","HATSu","H0m","H1m","H2m","H3m","H4m","H5m",
>
>
> "H6m","H7m","H8m","HTm","HATS0m","HATS1m","HATS2m","HATS3m","HATS4m","HATS5m","HATS6m","HATS7m","HATS8m","HATSm","H0v","H1v",
>
>
> "H2v","H3v","H4v","H5v","H6v","H7v","H8v","HTv","HATS0v","HATS1v","HATS2v","HATS3v","HATS4v","HATS5v","HATS6v","HATS7v","HATS8v",
>
>
> "HATSv","H0e","H1e","H2e","H3e","H4e","H5e","H6e","H7e","H8e","HTe","HATS0e","HATS1e","HATS2e","HATS3e","HATS4e","HATS5e","HATS6e",
>
>
> "HATS7e","HATS8e","HATSe","H0p","H1p","H2p","H3p","H4p","H5p","H6p","H7p","H8p","HTp","HATS0p","HATS1p","HATS2p","HATS3p","HATS4p",
>
>
> "HATS5p","HATS6p","HATS7p","HATS8p","HATSp","H0i","H1i","H2i","H3i","H4i","H5i","H6i","H7i","H8i","HTi","HATS0i","HATS1i","HATS2i",
>
>
> "HATS3i","HATS4i","HATS5i","HATS6i","HATS7i","HATS8i","HATSi","H0s","H1s","H2s","H3s","H4s","H5s","H6s","H7s","H8s","HTs","HATS0s",
>
>
> "HATS1s","HATS2s","HATS3s","HATS4s","HATS5s","HATS6s","HATS7s","HATS8s","HATSs","RCON","RARS","REIG","R1u","R2u","R3u","R4u","R5u",
>
>
> "R6u","R7u","R8u","RTu","R1u+","R2u+","R3u+","R4u+","R5u+","R6u+","R7u+","R8u+","RTu+","R1m","R2m","R3m","R4m","R5m","R6m","R7m",
>
>
> "R8m","RTm","R1m+","R2m+","R3m+","R4m+","R5m+","R6m+","R7m+","R8m+","RTm+","R1v","R2v","R3v","R4v","R5v","R6v","R7v","R8v","RTv",
>
>
> "R1v+","R2v+","R3v+","R4v+","R5v+","R6v+","R7v+","R8v+","RTv+","R1e","R2e","R3e","R4e","R5e","R6e","R7e","R8e","RTe","R1e+","R2e+",
>
>
> "R3e+","R4e+","R5e+","R6e+","R7e+","R8e+","RTe+","R1p","R2p","R3p","R4p","R5p","R6p","R7p","R8p","RTp","R1p+","R2p+","R3p+","R4p+",
>
>
> "R5p+","R6p+","R7p+","R8p+","RTp+","R1i","R2i","R3i","R4i","R5i","R6i","R7i","R8i","RTi","R1i+","R2i+","R3i+","R4i+","R5i+","R6i+",
>
>
> "R7i+","R8i+","RTi+","R1s","R2s","R3s","R4s","R5s","R6s","R7s","R8s","RTs","R1s+","R2s+","R3s+","R4s+","R5s+","R6s+","R7s+","R8s+","RTs+"};
>
> */
>
>
>
>
>
> This is the list of descriptors name in GETAWAY.
>
>
>
> Best regards,
>
>
> guillaume
>
>
>
> *De : *Chenyang Shi <cs3...@columbia.edu>
> *Date : *samedi, 11 avril 2020 à 23:32
> *À : *RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
> *Objet : *[*External*] [Rdkit-discuss] GETAWAY descriptors
>
>
>
> 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))
>
>
>
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