mcs07 / CIRpy

Python wrapper for the NCI Chemical Identifier Resolver (CIR)
https://cirpy.readthedocs.io
MIT License
116 stars 26 forks source link

SMILES string full of tungsten #7

Closed jtd1g16 closed 4 years ago

jtd1g16 commented 4 years ago

4,4',4''-methanetriyltris(N,N-diethylaniline) (https://pubchem.ncbi.nlm.nih.gov/compound/Leucocrystal-Violet#section=MeSH-Entry-Terms) comes up with the following SMILES: [W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].CCN(CC)c1ccc(cc1)C+c3ccc(cc3)N(CC)CC'

khoivan88 commented 4 years ago

Probably you already figured it out but I couldn't replicate your issue. Running on mine, it returns:

>>>cirpy.resolve("4,4',4''-methanetriyltris(N,N-diethylaniline)", 'smiles')
'CCN(CC)c1ccc(cc1)C(c2ccc(cc2)N(CC)CC)c3ccc(cc3)N(CC)CC'
mcs07 commented 4 years ago

I also cannot reproduce. Is that the exact input that you used?

jtd1g16 commented 4 years ago

I also cannot reproduce. Is that the exact input that you used?

That would have been a direct copy of my input - I just tried and this seems to be resolved!