On Jul 23, 2021, at 01:01, Gustavo Seabra wrote:
> I actually want the sulfone to be found, if it is there. My problem is that I
> also want flexibility to change the ring atoms and still find the ring as a
> match, while considering a match on the sulfone only if it really is there.
> (e.g.,
Hi,
Thanks a lot for the reply! However, in this case, it looks like I would
have to somehow label the isotope in every query molecule, right? For
example:
```
template =
Chem.MolFromSmarts('[c]1(-[2S](=[3O])(=[3O])(-C)):[c]:[c]:[c]:[c]:[c]:1')
mol1 =
Hi Gustavo,
> template =
> Chem.MolFromSmarts('[a]1(-[S](-*)(=[O])=[O]):[a]:[a]:[a]:[a]:[a]:1')
Unless things have changed since I last looked at the algorithm, you can't
meaningfully pass a SMARTS-based query molecule into the MCS program, outside
of a few simple cases.
It generates a
Hi all,,
I would appreciate some pointers on how it would be possible to find the
maximum common substructure of 2 molecules, where in the template structure
some atoms may be *any*, but some other atoms must be fixed.
Currently, I'm trying to use rdFMCS module. For example:
from rdkit import
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