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Computes an FTrees similarity matrix based on your query and library
molecules.
For each query three columns are added to the table containing
the total similarity to that query, as well as the individual feature
similarity scores and smiles of the respective matching features.
The feature scores and feature smiles are semicolon-separated
vectors stored as simple text.
Options
Input Ports
- Query: Input table with at least one column containing a molecule in sdf, mol2 or smiles format.
- Library: Input table with at least one column containing a molecule in sdf, mol2 or smiles format.
Output Ports
- Similarity Matrix: Output table that contains the FTrees
similarity matrix. The score columns are named "Query 1", "Query 2",
etc. The original query molecule names are annotated to the
corresponding columns in the "Properties" tab of the similarity
matrix result table.
The feature scores and feature smiles columns are named "Feature Scores Q1", "Feature Scores Q2", etc, and "Feature Smiles Q1", "Feature Smiles Q2", etc.
When having enabled "similarity view / images", the similarity images will be shown to the right of each query score column.
Views
- Similarity View
- Display each query-library-pair with a similarity higher than the requested threshold in a side-by-side 2d image. Note: When having enabled the view option, execution time will be significantly slower!
Workflows
- No workflows found
Links
- No links available
Developers
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