Hi All
Lhasa Limited has just committed some new nodes into their community contribution. These nodes process structures through SmartCyp (site of metabolism for Cyp P450 enzymes) and WhichCyp (isophorm binding prediction).
These applications are release under the Lesser GPL licence and more information can be found here: http://www.farma.ku.dk/smartcyp/ and http://www.farma.ku.dk/whichcyp/ .
The underlying code was updated to CDK 1.5.12 (in line with the release in KNIME). A small dataset of 13 compounds has been processed and the ranking returned are the same, there is some deviation in calculated values for score and other values. An example workflow should shortly be available showing these differences.
More details can be found here: https://tech.knime.org/book/lhasa-community-contribution-metabolism
The nodes should be available from the nightly build (hopefully tonight): http://update.knime.org/community-contributions/trunk
Cheers
Sam