Count Functional Groups
count_functional_groups
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Identifying functional groups to predict reactivity and properties.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
smiles |
string | no | SMILES string representing the molecule |
Examples
Example 1
Identifying functional groups to predict reactivity and properties.
Prompt: “Count functional groups in aspirin”
Example 2
Identifying reactive groups for SAR analysis or reactivity prediction
Prompt: “What functional groups are in aspirin?”
Usage notes
- Detects common groups: alcohols, aldehydes, ketones, carboxylic acids, esters, amines, amides, nitriles, etc.
- Uses RDKit fragment patterns for detection
- Useful for SAR studies and chemical space analysis
- Some overlapping groups may be counted separately
ExampleRDKitcheminformaticscountdrug designfingerprintfunctionalgroupsmolecular descriptorsmiles