Hi Suyog, To my knowledge, canonical smiles string comprision is a good way to go for. canonical smiles string is unique string for any compound.
Regards, Xin suyog wrote: > > > hi... all > I have one .sdf file with thousands of molecule in it... > I want to identify duplicate molecules(having similar structure) from .sdf > file using CDK... > > How do I do this???? > Which classes should i use?? > Or if you have any sample code please paste link.... > > Any suggestion/ clue is appreciated.... > > > Thanks & Regards > Suyog > -- View this message in context: http://www.nabble.com/How-identify-douplicate-molecules----tp24305861p24307189.html Sent from the cdk-user mailing list archive at Nabble.com. ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
