Structure_​standardisation_​RDKit

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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.

Nodes

• Single Selection6 ×
• Merge Variables5 ×
• RDKit To Molecule4 ×
• Component Input3 ×
• Component Output3 ×
• Show all 24 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Javasnippet
• FeatureKNIME Python 2 Integration (legacy)
• FeatureKNIME Quick Forms
• Show all 7 modules

Links

• GitHub Repository

  github.com/PharminfoVienna/Chemical-Structure-Standardisation