Hi, does anybody use the Murcko fragmentation code? With CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1 as the input I get a single fragment out. I'd have thought that I'd get 2 fragments.
Also I see that the fragment SMILES I do get back looses aromticity information. I know that the Java docs describe a workaround, but it would be nicer if this were incorporated into the code itself, rather than having the caller handle it. Is the class being maintained by anybody? (Also, the class name is not very Java like) -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
