smarts_patterns

This document provides a collection of commonly used SMARTS patterns for substructure searching in RDKit.

Skills
Scientific
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Install (Claude Code)

mkdir -p .claude/skills/smarts-patterns && curl -fsSL https://doutorai.pt/data/lib/skills__smarts-patterns.md -o .claude/skills/smarts-patterns/SKILL.md

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Content

# Common SMARTS Patterns for RDKit

This document provides a collection of commonly used SMARTS patterns for substructure searching in RDKit.

## Functional Groups

### Alcohols

```python
# Primary alcohol
'[CH2][OH1]'

# Secondary alcohol
'[CH1]([OH1])[CH3,CH2]'

# Tertiary alcohol
'[C]([OH1])([C])([C])[C]'

# Any alcohol
'[OH1][C]'

# Phenol
'c[OH1]'
```

### Aldehydes and Ketones

```python
# Aldehyde
'[CH1](=O)'

# Ketone
'[C](=O)[C]'

# Any carbonyl
'[C](=O)'
```

### Carboxylic Acids and Derivatives

```python
# Carboxylic acid
'C(=O)[OH1]'
'[CX3](=O)[OX2H1]'  # More specific

# Ester
'

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