Hello,
I am trying to get my head around how smiles parsing in RDkit works,
and wonder if anyone can explain why the "ok_smiles" is processed ok,
wheras the "not_ok_smiles", with the extra parenthesis, isn't?
ok_smiles = "C%43CCC%42.CC%42.CC%43C"
ok_mol = Chem.MolFromSmiles(ok_smiles)
print ("ok s
Hi Jonas,
> On Nov 20, 2018, at 16:36, Jonas Boström wrote:
> not_ok_smiles = "C%43CCC%42.CC%42.CC(%43)C"
The error message from RDKit is the not-very-helpful:
SMILES Parse Error: syntax error for input: 'C%43CCC%42.CC%42.CC(%43)C'
If you try out my 'smiview' (available via 'pip install smi
Hi Andrew,
Good to hear from you, and thanks for the info. I might go for a
quick-n-dirty fix then. The reason I am asking is that I am rewriting an
OEChem script to RDkit to share with a collaborator, and this way of doing
it (with parentheses) works fine in OEChem, with the OESmilesToMol
function
