Hello Greg Yes it does. I am using it in c++. I will give it a try.
On Tue, Jul 28, 2009 at 3:05 PM, Greg Landrum <[email protected]>wrote: > Dear Abhinav, > > Please direct RDKit questions to the rdkit-discuss list instead of me > personally. > > On Tue, Jul 28, 2009 at 8:56 PM, Abhinav Chawade<[email protected]> > wrote: > > > > I am using rdkit to generate SMILES database using SMIRKS. Is it possible > to > > use reactant side of SMIRKS as SMARTS for substructure matching? I tried > to > > create a vector of SMILES, and apply SMIRKS (as reaction SMARTS) to them. > > Whenever there is a mismatch, rdkit throws an exception and stops > > processing. Is there a way to skip the mismatch and apply reaction to > only > > the matching SMILES? I have a huge database of SMILES and SMIRKS. But if > > there is one mismatch, it stops processing. Is there a way to automate > > substructure matching and reaction processing? Like ChemDB's reaction > > processor. > > The reaction matcher should not be generating an exception if it can't > apply a reaction, it just returns an empty set of products: > > [3]>>> rxn = > AllChem.ReactionFromSmarts('[C:1](=[O:2])[O:3]>>[C:1](=[O:2])[N:3]') > > [4]>>> ps = rxn.RunReactants((Chem.MolFromSmiles('CC(=O)OCCC'),)) > > [5]>>> ps > Out[5] ((<rdkit.Chem.rdchem.Mol object at 0xa4d617c>,),) > > [6]>>> Chem.MolToSmiles(ps[0][0]) > Out[6] 'CCCNC(=O)C' > > [7]>>> ps = rxn.RunReactants((Chem.MolFromSmiles('CC(=O)NCCC'),)) > > [8]>>> ps > Out[8] () > > So you just need to test the return value from RunReactants to make > sure it's not empty. > > does this answer the question? > -greg >
