After a couple of hours work on comparing molecules with RDKit I
noticed that the algorithm is apparently struggling with structures
that consist of a repetitive substructure, such as linear alkanes
(azelaic acid C((=O)O)(=O)O being the worst offender) or
molecules like gentian violet
On Thu, Apr 3, 2008 at 4:15 PM, Adrian Schreyer ams...@cam.ac.uk wrote:
After a couple of hours work on comparing molecules with RDKit I
noticed that the algorithm is apparently struggling with structures
that consist of a repetitive substructure, such as linear alkanes
(azelaic acid
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