You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
how would I (in python) add a recursive SMARTS query (as from a MRV SMA atom property) to an atom of an existing RDKit molecule such that this query will be honoured when using the molecule for matching afterwards?
Currently, the only way I have found, is to add the query as a "MRV SMA" atom property, write out my mol to a V3000 MolBlock (or sth similar) and read it back in.
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
-
Hi again,
how would I (in python) add a recursive SMARTS query (as from a MRV SMA atom property) to an atom of an existing RDKit molecule such that this query will be honoured when using the molecule for matching afterwards?
Currently, the only way I have found, is to add the query as a "MRV SMA" atom property, write out my mol to a V3000 MolBlock (or sth similar) and read it back in.
Is there a better way to do this?
Beta Was this translation helpful? Give feedback.
All reactions