We have just updated the Vernalis nodes to v1.28.1.
This adds the following new features:
- Option to filter MMP fragmentation by the number of ‘fixed’ heavy atoms (ie the heavy atom count of the fragmentation ‘key’)
And fixes the following bugs:
- The heavy atom count of the key was previously being mis-calculated, which will impact on fixed/changing heavy atom count ratio filters
- Possibly also fixes a recurring bug reported on a number of occaisions by the community in which loading the nodes causes errors in some cases (see e.g. Error plugin com.vernalis.knime.chem.mmp - #4 by Vernalis)
This release is available immediately on the nightly build and stable builds for KNIME versions 4.1, 4.2 and 4.3.
As always, please do get in touch if you notice any issues.
Thanks
Steve