R-Group Deconvolution Examples
Example 1
The input molecules are:
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The detected scaffold is:
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The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
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Example 2
The input molecules are:
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The detected scaffold is:
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The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
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Example 3
This example was run with -na option, and so the scaffolds are not aromatized.
The input molecules are:
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All possible scaffolds are:
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The selected scaffold is:
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The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
|---|---|
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Example 4
The input molecules are:
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Aromatic scaffold
The detected scaffold is:
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The molecules are identical (up to aromatization), so the R-Group deconvolution is trivial.
Nonaromatic scaffold
With -na option, the following scaffolds were found:
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The first one was selected for R-Group deconvolution:
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The R-Group deconvolution is:
| Highlighted Scaffold | R-Groups |
|---|---|
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