Icon

Structure_​standardisation_​RDKit

Structure standardisation for molecules

This workflow uses RDKit to standardise the input structures. The user can use SDF or SMILES structures and standardise them with various options.

Please note that the workflow requires python > = 3.6 with the RDKit and pandas package.

For more information and support pelase also look at our github repository.


Node 2Standardiser_RDKit_Component SDF Writer Input Selection Molecule Format Node 2Standardiser_RDKit_Component SDF Writer Input Selection Molecule Format

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: jenniferh
Created at: 2020-01-30
On NodePit since: 2020-02-01
Last update: 2024-04-23
Created with KNIME version: v4.0.2
Tags: cheminformaticsstandardisationstructure standardisationchemistry

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

Try NodePit Runner!