| Incomplete SMILES related to double bonds [message #278] |
Tue, 30 May 2017 14:26  |
Christoph
Messages: 9
Registered: May 2017
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Junior Member |
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Hello,
the SMILES which DataWarrior creates do not seem to be specific enough. E.g. for double bonds it does not encode the direction of the adjacent bonds.
See also point 3.3.2 in www.daylight.com/dayhtml/doc/theory/theory.smiles.html
This is a very important problem, and for me also urgent because on the SMILES all my work on the molecules is based and nearly every compound has double bonds.
Best wishes,
Christoph
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