Re: [Rdkit-discuss] useQueryQueryMatches with recursive SMARTS

2018-03-09 Thread Ivan Tubert-Brohman
Hi Greg, Thank you. After more thought I decided that query-to-query matching is not the best way to go for my task, regardless of what it does with recursive SMARTS, so don't lose sleep about it on my behalf. :-) Still, it's good to know about this behavior for future reference. Best, Ivan On

Re: [Rdkit-discuss] useQueryQueryMatches with recursive SMARTS

2018-03-08 Thread Greg Landrum
Hi Ivan, On Wed, Mar 7, 2018 at 8:58 PM, Ivan Tubert-Brohman < ivan.tubert-broh...@schrodinger.com> wrote: > > Is it reasonable to expect that a SMARTS should match itself when > useQueryQueryMatches=True? > Not my favorite kind of answer to give, but... "it depends" > query =

[Rdkit-discuss] useQueryQueryMatches with recursive SMARTS

2018-03-07 Thread Ivan Tubert-Brohman
Hi, Is it reasonable to expect that a SMARTS should match itself when useQueryQueryMatches=True? query = Chem.MolFromSmarts('[C;!$(C=O)]Cl') query.HasSubstructMatch(query, useQueryQueryMatches=True) The above returns False. Without useQueryQueryMatches, it returns True, but I think I need