Re: [Rdkit-discuss] Partial substructure match?

Hi Gustavo, Doesn't the substructure match only works for the whole substructure, as an all-or-nothing? Is it possible to get a partial match with substructure search? >> I think it would depend on how you specify your query SMARTS. There's >> probably a way to do partial SS using SMARTS,

Re: [Rdkit-discuss] Partial substructure match?

One approach could be to assign scoring functions for bond and atom matches (such as what OE supports ) On Fri, Nov 20, 2020 at 9:58 AM Gustavo Seabra wrote: > Hi Adelene, > > Doesn't the substructure

Re: [Rdkit-discuss] Partial substructure match?

Hi Adelene, Doesn't the substructure match only works for the whole substructure, as an all-or-nothing? I suppose I could use the MCSS and count the number of matching atoms, then calculate the percentage match myself. Is it possible to get a partial match with substructure search?

Re: [Rdkit-discuss] Partial substructure match?

Hi Dan and Gustavo, MCSS sounds good, but depends on the goal. >From the way Gustavo wrote, it sounds like a Query-Target substructure search >- he has a list of targets and one specific query, and he wants to compare >matching rate amongst the members of the list. If so, I would try query