Create all possible MCS groups and list the groups identified. Inspect the compounds in the first group and list the compounds that aren't included in this group. List the MCS groups that contain a compound of interest. Create all the groups with the option limiting each compound to at most one MCS group and present the structures in these groups in a matrix. [Requires: Canvas]
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0
Loading ad hoc executions
By using or downloading the workflow, you agree to our terms and conditions.
Discussions are currently not available, please try again later.