Vernalis Chemistry Matched-Molecular Pairs extension for KNIME Workbench version 1.30.1.v202103301200 by Vernalis (R&D), UK
This node transforms input structures according to the Matched Molecular Pair transforms generated in the incoming table. If a transform matches more than one position in the molecule, then the transform is applied to each position singly - multiple transformation combinations are not applied. The implementation is still experimental at present and new features may be added in future versions
The transforms can be filtered according to environment similarity, in which case a transform is applied whenever any set of fingerprints (if the transform occurs more than once) match the criteria. Where the transform matches multiple positions in the molecule, only those positions which match the criteria are transformed
The output table will always contain at least 3 columns - the transformed molecule, the incoming molecule and the rSMARTS transform applied to effect the transformation. Additionally, columns from the transform table and molecules table can also be passed through. In the case of transform table columns, these will be grouped on the transform into collection cells.
NB - Multiple different but overlapping transforms may transform a molecule into the same structure - the node does not check for this scenario (e.g. [*:1]-!@OC>>[*:1]OC(F)(F)F and [*:1]-!@C>>[*:1]C(F)(F)F) will both transform PhOMe to PhOCF3
To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:
A zipped version of the software site can be downloaded here.
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