Chemical Library Enumeration
This example flow will take an SDFile containing organic amines and acids and will perform a amide formation reaction. You can define the number of reactants that should be used to create the library. For the enumerated products the “Pfizer rules of 5” will be calculated and the products that violate the rule will be filtered out.
Finally a report is generated that shows a summary with 8 structures representing the library, a plot that shows the molecular weight distribution in the library and the products with the calculated parameters with a star plot based on these.
The resulting products can be downloaded as an SDFile.
The flow requires the RDKit and Indigo community nodes to be installed as well as CDK and R.
The flow is based on an example from Greg Landrum.
Get this workflow from the following link: Download
_01_ChemicalLibraryEnumeration consists of the following 64 nodes(s):
_01_ChemicalLibraryEnumeration contains nodes provided by the following 10 plugin(s):
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.