Re: [Rdkit-discuss] Substructure search using RDKit PostgreSQL cartridge

Hi Alfredo, I can't think of any reason this would be true based on the molecules you provide. Certainly each of the molecules has a substructure match: chembl_23=# select 'CCc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1'::mol@ >'c1c[nH]nn1'::mol; ?column? -- t (1 row) chembl_23=# sel

[Rdkit-discuss] Extending RDKit Functionality in C++

Hi All, I’m attempting to write my own small RDKit extension library to store C++ functions I’ll write which will be called from Python. To start out, I have one function, which is a slightly modified RunReactants from the 2018.03 release. Previously, I directly modified this function in the