01_​Chemistry_​basics

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

Nodes

• Color Manager1 ×
• Column Resorter1 ×
• Concatenate1 ×
• GroupBy1 ×
• Parallel Coordinates Plot (JavaScript)1 ×
• Show all 10 nodes

Extensions

• FeatureKNIME Base nodes
• FeatureKNIME JavaScript Views
• FeatureKNIME JavaScript Views (Labs)
• FeatureKNIME SVG Support
• FeatureRDKit Nodes Feature

Links

• No links available