core_api

This document covers the main functions available in the datamol namespace.

Skills
Scientific
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mkdir -p .claude/skills/core-api && curl -fsSL https://doutorai.pt/data/lib/skills__core-api.md -o .claude/skills/core-api/SKILL.md

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Content

# Datamol Core API Reference

This document covers the main functions available in the datamol namespace.

## Molecule Creation and Conversion

### `to_mol(mol, ...)`
Convert SMILES string or other molecular representations to RDKit molecule objects.
- **Parameters**: Accepts SMILES strings, InChI, or other molecular formats
- **Returns**: `rdkit.Chem.Mol` object
- **Common usage**: `mol = dm.to_mol("CCO")`

### `from_inchi(inchi)`
Convert InChI string to molecule object.

### `from_smarts(smarts)`
Convert SMARTS pattern to molecule object.

### `from_selfies(selfies)`
Convert SELFIES string t

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