Improve canonicalSmiles for multicomponent systems
Open
Improvement
Indigo API
- Dominant language
- C++
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- 2d 11h
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Description
See
https://groups.google.com/forum/#!topic/indigo-bugs/T3_KERMGYho
For molecular structures with more than 5 components the procedure shows poor performance. Initial solution might be to calculate canonical smiles for each component and sort alphabetical order the array of smiles.
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