mol_lin, how do I get the
stereochemistry-aware SMARTS string
[#6]=[#6]-[#6&*](-[#17])-[#6]-[#6]-[#6] as the substructure in the
first place?
Thank you & kind regards,
Thilo
--
Dr. Thilo Bauer
Computer-Chemie-Centrum
Friedrich-Alexander-Universität
Nägelsbachstr. 25
91052 Erlangen
+49 17
Dear mailinglist-members,
is converting SMARTS to SMILES a "lossless" operation, or does one loose
information on doing so?
Background:
I've got three different SMARTS strings representing the same structure
- at least when depicting it. Also all three strings result in the exact
same SMILES
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