ZBH - Center for Bioinformatics

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Beta
Create an easy to comprehend visualization for your SMARTS expression
Compare two SMARTS expression with respect to subset relation (Does expression A match whenever B matches?) or similarity and receive a visualization of the node mapping
Visualization Mode:
Visualization of Default Bonds:
Legend Options:
More Options:
Compare Options:
Aromaticity Handling:
Create an easy to comprehend visualization for your SMARTS expression
Compare two SMARTS expression with respect to subset relation (Does expression A match whenever B matches?) or similarity and receive a visualization of the node mapping
Visualization Mode:
Visualization of Default Bonds:
Legend Options:
More Options:
Compare Options:
Aromaticity Handling:
Search with your SMARTS expression in a series of published pattern catalogs like PAINS for similar ones
Visualization Mode:
Visualization of Default Bonds:
Aromaticity Handling:
Compare Options:
Compare Filter Sets:
Given two molecule sets P (positive) and N (negative), create a frequent or contrast SMARTS expression matching at least p% of the molecules from P (positive support) and at most n% from N (negative support).
Set P of molecules which should be matched. Valid file formats are .sdf, .mol2, .smi, and .smiles.
Percentage of molecules from P which should at least be matched (p%)
Set N of molecules which should not be matched. Valid file formats are .sdf, .mol2, .smi, and .smiles.
Percentage of molecules from N which should at most be matched (n%)
Filter Method
Default search strategy. Enumerate small and large patterns.
Size based search strategy. Prefer small patterns.
Enumerate patterns by positive support.