Hi, I'm trying to get the MCSS of the following molecules c1(ccc(c(c1)C(CC(C)C)N)N1CCN(CC1)C(=O)C(Cc1ccc(cc1Cl)Cl)NC(=O) C1CCNCC1)C(F)(F)F c1(ccc(c(c1)C(CC(C)C)N)N1CCN(CC1)C(=O)C(Cc1ccc(cc1Cl)Cl)NC(=O)CN)C(F) (F)F
using the code described at http://cheminfo.informatics.indiana.edu/ ~rguha/code/java/index.html#mcss Now these are certainly large molecules, but the MCSS calculation just takes forever, and these molecules don't seem to be pathological. Does anybody have any pointers as to why this is taking so long? ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
