Thanks Dave,
Yes I have successfully replicated the existing substructure match to get
the lists that would be autogenerated by GetBestRMS and am now working on
the permutations arising from the carboxylates. my code would work right
now if i only had one COO...
*Kind Regards*
Dr. Martin
Hi Martin,
Sorry, I forgot to 'Reply All' last night. I think you need to do a bit
more work than just map the carboxylate groups. Phenol maps onto itself
twice, going either way round the phenyl ring. GetBestRMS does this for
you, and reports the lower RMS. For benzoic acid, adding the
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