Mark Rijnbeek recently implemented support for R-group queries and reading/writing of the MDL RGFile format. Egon just committed to master. Very cool functionality and now we (somebody?) can consider implementing support for Markush structure enumeration, filtering etc.
Finally back home from another ACS National Meeting, this time in San Francisco. While the location is certainly an attraction, there was some pretty nice talks and symposia in the CINF division such as the Visualization of Chemical Data, Metabolomics and Materials Informatics. Credit for these (and all the other) symposia go to the organizers […]
Finally all the paper work is in place for me to visit the EBI in May to run a hands-on workshop on doing cheminformatics in R. This is part of a two day program. On May 17th I will be discussing the use of the rcdk and rpubchem packages, considering a variety of use cases […]