Hi James,
it looks like that's caused by the ambiguity between single and aromatic
bond, as the type of connecting bonds is not specified.
Specifying that all bonds should be aromatic seems to solve the problem:
tsmi = ('[cH:1]:1:[cH:2]:[c:3]([F:4]):[n:5]:[cH:6]:[cH:7]:1'
Hi,Sorry to repost this - I posted it last week but no response and I have not
been able to solve it since. The problem is GetReactingAtoms is getting many
more atoms than I expected to get - any help would be much appreciated.
My mistake - I realized that the PBF descriptor is part of the main codebase
On Tue, Nov 20, 2018 at 5:20 AM Andrew Dalke
wrote:
> On Nov 19, 2018, at 04:17, Rajarshi Guha wrote:
> > Hi, I check out the latest RDKit sources from master and I'm trying to
> compile the PBF. However, the
On Nov 19, 2018, at 04:17, Rajarshi Guha wrote:
> Hi, I check out the latest RDKit sources from master and I'm trying to
> compile the PBF. However, the compilation fails reporting that
> RDGeneral/export.h is missing:
While this doesn't answer the question, it seems to be coupled to
Hello,
I was doing some tests with the SaltRemover and I stumbled upon this case:
I have a list of inactive ingredients/salts which contains hexane. If I define
it as a salt for the SaltRemover, it will also remove cyclohexane fragments
from the molecule (strippedmol is then empty).
mol =
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