Reactions plugin released to Lhasa Limited's trusted community contribution

Groups Cheminformatics
1

Hi All

We have released a new plugin providing some new nodes handling chemical reactions.

These nodes integrate two open source projects:

The RInChI nodes allow for the conversion of RXN and RDF strings to reaction InChI strings and keys. The reverse conversion can also be done with the same caveats as round tripping molecules through InChI.

The RDT integration provides the RDT tools annotator and reaction mapping capabilities. Reactions can be mapped outputting a mapped RXN string as well as two graphical representations of the atom atom mapping.

These nodes should be available in the nightly and 3.7 builds.

Please let me know if you run into any trouble using the nodes.

I have provided a new reaction cell type to handle RDF strings. I think it would be benefitial to migrate this to the chemical types knime plugin.

Cheers

Sam

3 Likes
2

The cell type reminds me - I have put on hold creating any of the new cell/data types discussed at the cheminf SIG, because they will presumably break if/when moved to a org.knime… plugin/package, and unlike the NodeFactoryClassMapper, there is no mechanism that I am aware of for relocating DataTypes, PortTypes, etc etc

Steve

3

Maybe it’s worth working out what the process for adding these types to the core plugin is?

I’ve signed the paperwork but I’ve not actually looked at making a pull request yet.

Here is an example workflow for RInChI conversion.

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RInChi_demo.knwf (1.2 MB)