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reactions_data

The reactions module enables programmatic application of chemical transformations using SMARTS reaction patterns.

  • Skills
  • Scientific
  • 0

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

  1. Install the skill (command above).
  2. In Claude Code, describe what you need - the skill turns on by itself when the context fits.
  3. No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/reactions-data && curl -fsSL https://doutorai.pt/data/lib/skills__reactions-data.md -o .claude/skills/reactions-data/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

# Datamol Reactions and Data Modules Reference

## Reactions Module (`datamol.reactions`)

The reactions module enables programmatic application of chemical transformations using SMARTS reaction patterns.

### Applying Chemical Reactions

#### `dm.reactions.apply_reaction(rxn, reactants, as_smiles=False, sanitize=True, single_product_group=True, rm_attach=True, product_index=0)`
Apply a chemical reaction to reactant molecules.
- **Parameters**:
  - `rxn`: Reaction object (from SMARTS pattern)
  - `reactants`: Tuple of reactant molecules
  - `as_smiles`: Return SMILES strings (True) or molecule

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