Hi Ling, there were earlier attempts to bring a forcefield with minimiser into CDK but we never had enough manpower and expertise in this area to come up with a satisfactory complete solution. So only those parts that were useful and worked survived. To the best of my knowledge, there is nothing planned to change that at the moment, but I'm prepared to be disproved in the very second that I post this here. :-)
Kind regards, Chris -- Dr. Christoph Steinbeck Head of Cheminformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 admin: [email protected] https://www.ebi.ac.uk/about/people/christoph-steinbeck What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. On 22 Apr 2013, at 08:21, S.L. Chan <[email protected]> wrote: > Hello folks, > > Is it that currently there is no forcefield energy evaluation > or relaxation functionalities in CDK? I spent some time > looking for them in the package list. I did find some MMFF94 > related functions in the modeling.builder3d and atomtype > packages. Are these functions for future forcefield > implementations? > > Thank you. > > Ling Chan > ------------------------------------------------------------------------------ > Precog is a next-generation analytics platform capable of advanced > analytics on semi-structured data. The platform includes APIs for building > apps and a phenomenal toolset for data science. Developers can use > our toolset for easy data analysis & visualization. Get a free account! > http://www2.precog.com/precogplatform/slashdotnewsletter_______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
