Dear All,
I think this question has been discussed before
but now that I ran into this problem I can't seem to find a solution.
Is there a SMILES string for Histidine that RDKit would be happy with?
It seems does not matter what I try I can't use SmilesToMol() and
sanitizeMol()
without them
On 25 June 2013 17:00, Igor Filippov igor.v.filip...@gmail.com wrote:
Histidine
How about: N[C@@H](Cc1c[nH]cn1)C(O)=O
Chem.MolFromSmiles('N[C@@H](Cc1c[nH]cn1)C(O)=O')
rdkit.Chem.rdchem.Mol object at 0x27ef0c0
--
This
I'm getting an exception at sanitizeMol - can't kekulize with this SMILES
(and many many others) :(
Thank you,
Igor
On Tue, Jun 25, 2013 at 12:14 PM, JP jeanpaul.ebe...@inhibox.com wrote:
On 25 June 2013 17:00, Igor Filippov igor.v.filip...@gmail.com wrote:
Histidine
How about:
That is interesting, my RDKit 2012_12_1 works - which version of RDKit are
you using?
Also, it is always better to paste minimal code snippets if you need help.
It is hard to figure out what is wrong otherwise.
What happens when you copy this line in python (if you have access to a
python
Thanks, JP - trying to make the smallest example led me to find the actual
problem, which was not with the SMILES per se
but the way I copied the mol object from one place to another.
Igor
On Tue, Jun 25, 2013 at 1:29 PM, JP jeanpaul.ebe...@inhibox.com wrote:
That is interesting, my RDKit
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