01_​Chemistry_​basics

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This workflow demonstrates basic cheminformatics functionality within the KNIME Analytics platform:
Reading and writing various chemistry data formats; canonicalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties
Training sets were collected from the ChEMBL DB. Each set corresponds to a publication in which lipophilicity was determined experimentally

Nodes

• Column Filter2 ×
• RDKit Canon SMILES2 ×
• CSV Reader1 ×
• Color Manager1 ×
• Column Renamer1 ×
• Show all 23 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Excel Support
• FeatureKNIME JavaScript Views
• FeatureKNIME JavaScript Views (Labs)
• Show all 8 modules

Links

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