Thursday, January 7, 2016

pgchem::tigress - bugfix release

I recently discovered a bug in the fingerprinter code of pgchem::tigress which led to the following undesirable behaviour:

select 'ClC1=CC=C(CN2CCN\C2=N\N(=O)=O)C=N1'::molecule = '[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1'::molecule



select fp2string('ClC1=CC=C(CN2CCN\C2=N\N(=O)=O)C=N1'::molecule) = fp2string('[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1'::molecule)


I.e. the fingerprinter code regards the two differently drawn nitro groups as chemically different while the exact matcher correctly recognizes them as chemically equal. So, whenever an index is used for exact match searching, it was overselective, possibly filtering out correct hits.

This has been fixed.

Also, the add_hydrogens() function now accepts a fourth parameter to specify the PH value for protonation. If unspecified, it has a default of 7.4 so existing code using this function won't break.

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