ZBH - Center for Bioinformatics

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Create an easy to comprehend visualization for your SMARTS expression. While our Compare, Search and Create functionality is limited to SMARTS, the viewer is handling Reaction SMILES, Reaction SMARTS and SMIRKS as well.
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. While our Compare, Search and Create functionality is limited to SMARTS, the viewer is handling Reaction SMILES, Reaction SMARTS and SMIRKS as well.
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).

To use files larger than 1MB please use a local installation, see https://uhh.de/naomi for software availability.

Set P of molecules which should be matched. Valid file formats are .sdf, .mol2, .smi, and .smiles. The maximum file size is 1MB.
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. The maximum file size is 1MB.
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.