Hi all,
At my current project I'm working on reaction based multiobjective de novo
design.
And I have a set of reactions that I have converted into SMIRKS and
reaction SMARTS..
The problem I have is that when I have a reactant pattern in SSMARTS, as
required by SMIRKS, that has explicit mapped Hydrogens that play a role in
reaction, and I request a substructure search matching to a compound that
has the substructure in question it can not find a match. But when I change
the pattern to not have explicit mapped hydrogens the substructure matching
search is successful.
To help you understand I've created this small IPython Notebook
http://nbviewer.ipython.org/gist/CKannas/9089271
Can you give me the reasons why this happens?
Best,
Christos
--
Christos Kannas
Researcher
Ph.D Student
Mob (UK): +44 (0) 7447700937
Mob (Cyprus): +357 99530608
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