Icon

Reaction-based enumeration

Enumerate structures by substitution of R groups in the reactants and products of a single- or multi-step reaction. It is also use for Core hopping.

Reaction-based enumerationEnumerate structures by substitution of R groups in the reactants and products of a single- or multi-step reaction. It is also use forCore hopping.Ligand2 step synthesisSuzuki and amide couplingenumerationEnumeration around a core2D views2 step synthesisCore hoppingwarying only the central section of the molecule2D viewsEnumeration around a core list the names of all available RDKit descriptors list the names of all available reactions Available optionsthat could be passed throughParameter flow variablesprint a table of reaction names along with descriptions and reagent classesMolecule Reader(to MAE) Reaction BasedEnumeration Table Viewer MAE-to-Smiles Reaction BasedEnumeration MAE-to-Smiles Table Viewer Get Help Get Help Table Viewer Get Help Table Viewer Get Help Table Viewer Table Viewer Reaction-based enumerationEnumerate structures by substitution of R groups in the reactants and products of a single- or multi-step reaction. It is also use forCore hopping.Ligand2 step synthesisSuzuki and amide couplingenumerationEnumeration around a core2D views2 step synthesisCore hoppingwarying only the central section of the molecule2D viewsEnumeration around a core list the names of all available RDKit descriptors list the names of all available reactions Available optionsthat could be passed throughParameter flow variablesprint a table of reaction names along with descriptions and reagent classesMolecule Reader(to MAE) Reaction BasedEnumeration Table Viewer MAE-to-Smiles Reaction BasedEnumeration MAE-to-Smiles Table Viewer Get Help Get Help Table Viewer Get Help Table Viewer Get Help Table Viewer Table Viewer

Nodes

Extensions

  • No modules found

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: jcmozzic
Created at: 2018-02-26
On NodePit since: 2023-12-14
Last update: 2024-11-18
Created with KNIME version: v4.1.1
Tags: Library Design

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!