Dear RDKit community, I'm setting up a chemical search engine based on RDKit, and I have question about accounting explicit hydrogens. I'm using Ketcher and Marvin JS as molecular editors to draw structure queries for searching among ~100K compounds.
Here's an example search queries: 1. C1=CC=NC(N)=C1 2. C1=CC=NC(N([H])[H])=C1 Both queries is the same molecule (pyridin-2-amine), but query#2 has two explicitly indicated hydrogens in NH2 group. In both cases, when I do substructure search I get the same list of compounds with substituted NH2 group, which is OK for query#1, but for query#2 the NH2 substitution should be avoided. It seems that the system (RDKit?) is not sensitive to explicitly indicated hydrogens which makes the substructure search not efficient enough for my needs. I'm new to RDKit and I'd very appreciate any thoughts on how this problem could be solved. Are there any settings in RDKit related to this? Thank you in advance, Andrew -- реклама ----------------------------------------------------------- Программа управления бизнесом для ленивых эгоистов CRM OneBox https://goo.gl/PdBVV6 ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
