Consider improvement of canonicalization speed
Open
Improvement
Indigo API
- Dominant language
- C++
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Description
According to presentation https://github.com/rdkit/UGM_2015/blob/master/Presentations/RDKitHELM_RogerSayle.pdf (plots on pages 14-17) Indigo canonicalization algorithm does not scale well. Consider implementing algorithm from http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00543 and https://github.com/rdkit/UGM_2015/blob/master/Presentations/Canonicalization_NadineSchneider.pdf
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