Ah, should have checked in the shell first! Thanks for the pointer
On Sat, Jan 13, 2018 at 5:07 PM, Andrew Dalke
wrote:
> Hi Rajarshi,
>
> Here's what RDKit says from the interactive shell:
>
> >>> from rdkit import Chem
> >>> Chem.MolFromSmiles("C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=
> C4)C5=CC
On 13/01/2018 18:52, Rajarshi Guha wrote:
Hi, I'm using RDKit 2017.09 with Postgres 9.5 and a substructure query is
failing when the query SMILES is
C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=C4)C5=CC=CN=C5)N=C3
Within [] the formal charge must be specified:
C1=CC=C(C=C1)[N+]2=CC=CC3=C2C4=C(C=CC
Hi Rajarshi,
Here's what RDKit says from the interactive shell:
>>> from rdkit import Chem
>>> Chem.MolFromSmiles("C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=C4)C5=CC=CN=C5)N=C3")
[23:02:36] Explicit valence for atom # 6 N, 4, is greater than permitted
RDKit is pretty strict about accepting chemicall
Hi, I'm using RDKit 2017.09 with Postgres 9.5 and a substructure query is
failing when the query SMILES is
C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=CC(=C4)C5=CC=CN=C5)N=C3
The error reported from Postgres is
PSQLException: ERROR: could not create molecule from SMILES
'C1=CC=C(C=C1)[N]2=CC=CC3=C2C4=C(C=
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