Hello, Substructure matching with SMARTS behaves strangely sometimes - see code below. The pattern with [H] matches, but the pattern with [H,F] does not (both should match).
from rdkit import Chem mol=Chem.MolFromSmiles('Clc2sccc2[H]') mol=Chem.AddHs(mol) p1=Chem.MolFromSmarts('c2sccc2[H]') p2=Chem.MolFromSmarts('c2sccc2[H,F]') print(mol.HasSubstructMatch(p1)) print(mol.HasSubstructMatch(p2)) Best wishes, Michal ------------------------------------------------------------------------------ DreamFactory - Open Source REST & JSON Services for HTML5 & Native Apps OAuth, Users, Roles, SQL, NoSQL, BLOB Storage and External API Access Free app hosting. Or install the open source package on any LAMP server. Sign up and see examples for AngularJS, jQuery, Sencha Touch and Native! http://pubads.g.doubleclick.net/gampad/clk?id=63469471&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss