On 11/29/2016 11:56 AM, Chris Swain wrote: > However I’ve found that the success is very much dependent on the > fact 1 described by Greg, get all the structures standardised then comparison using canonical SMILES or InChi seems to work fine.
+1. Essentially you need to get standardized representation of all the properties you consider relevant and produce a unique hash of that. Doesn't matter if it's a SHA-1 string or some graph-based magic or a matrix voodoo. (String comparison is of course easier.) -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
