Dear List, As suggested by Noel O'Boyle on the OpenBabel-devel list, I would like to announce the release of a new OpenBabel R package called ChemmineOB that is now available on the Bioconductor site: http://bioconductor.org/packages/devel/bioc/html/ChemmineOB.html
Currently, ChemmineOB provides an R interface to a subset of OpelBabel functionalities including format interconversions, fingerprints, and molecular descriptor calculations; and we are in the process of supporting additional ones. So far we have focused on utilities that are most important to our own research, but we are happy to address in the future suggestions from users as much as time allows. Please note: ChemmineOB is primarily intended to be used from ChemmineR as an add-on package as explained in its user manual (vignette): http://www.bioconductor.org/packages/devel/bioc/html/ChemmineR.html This modular approach was chosen to join the strengths of both environments, such as management of OpenBabel results in existing S4 class R containers rather than designing new ones. As the PI of this project, I'd like to acknowledge Kevin Horan (kho...@cs.ucr.edu) who is the main developer of ChemmineOB. Best, Thomas -- Thomas Girke Institute for Integrative Genome Biology (IIGB) University of California Riverside, CA 92521 E-mail: thomas.gi...@ucr.edu Personal Site: http://girke.bioinformatics.ucr.edu ------------------------------------------------------------------------------ DreamFactory - Open Source REST & JSON Services for HTML5 & Native Apps OAuth, Users, Roles, SQL, NoSQL, BLOB Storage and External API Access Free app hosting. Or install the open source package on any LAMP server. Sign up and see examples for AngularJS, jQuery, Sencha Touch and Native! http://pubads.g.doubleclick.net/gampad/clk?id=63469471&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
