We have developed a program, SMARTCyp, for prediction of CYP450 metabolism based on CDK and JChemPaint. Our article has been accepted by ACS Medicinal Chemistry Letters. Mostly, new classes were written that implement the existing source code, however 2 existing CDK classes had to be modified. These two modified classes are attached and I would kindly like to ask if the new code, or part of it, would be suitable for inclusion or a patch to the code distrubuted by CDK.
David Gloriam, firstname.lastname@example.org
Log in to post a comment.