So much to do, so little time

Trying to squeeze sense out of chemical data

New Versions of rcdk and rcdklibs

with 2 comments

I’ve put released an update to rcdk and rcdklibs on CRAN – right now source packages are available, but binary ones should show up soon. Both packages should be updated together. These packages integrate the CDK into the R environment and simplifies a number of cheminformatics tasks. These versions used CDK 1.3.6 and JCP 16, so we now get access to SMSD and a few new descriptors.. In addition a some new methods have been included

  • cdk.version to get the version of the CDK being used by the package
  • is.subgraph uses SMSD to identify substructures. Similar to the pre-exisiting matches method, but much faster in general (though you cannot specify SMARTS)
  • get.mcs again, wraps SMSD and allows one to retrieve the MCS (as a molecule object or as atom indices) for a pair of molecules. Once again, should be pretty fast

Written by Rajarshi Guha

September 25th, 2010 at 10:05 pm

Posted in software,cheminformatics

Tagged with , ,

2 Responses to 'New Versions of rcdk and rcdklibs'

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  1. Thanx!

    Egon Willighagen

    26 Sep 10 at 8:33 am

  2. Great! any help with SMARTS?


    28 Sep 10 at 12:13 am

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