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epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Improve canonicalSmiles for multicomponent systems #46

Open AlexanderSavelyev opened 8 years ago

AlexanderSavelyev commented 8 years ago

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.

AlexanderSavelyev commented 7 years ago

sort output array by two keys:

  1. atom number inside component
  2. alphabetical sort (if first key is the same)