PubChem Fast Structural Search

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Options

Structures to search

Choose the valid column with the chemical structures (as SMILES).

Maximum number of results (leave 0 for no limits)

Select the number of maximum results to be returned from the PubChem server. Default is 0 (no limits).

Similarity (%)

Defines the minimum similarity treshold for the similarity search. Default is 95.

Search mode

Choose the search mode to be used for to look for the entries in the PubChem database: Identity (exact structure), 2D similarity, 3D similarity, substructure, or superstructure.%%00010For the similarity option, you can also define the minimum similarity treshold (%) for the search.

Nodes

• Column Filter5 ×
• JSON Path4 ×
• Ungroup4 ×
• Molecule Type Cast3 ×
• Column Expressions2 ×
• Show all 19 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Column Expressions (legacy)
• FeatureKNIME Javasnippet
• FeatureKNIME JSON-Processing
• Show all 8 modules

Links

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