lcmd[db]

Python client for the LCMD molecular database.

from lcmd_db import load_dataset

data = load_dataset("oscar_nhc")
molecules = data.as_dataset("molecules")
mol = molecules[0]
print(mol.properties["smiles"], mol.properties["energy"])

Installation

uv

uv add lcmd-db

pip

pip install lcmd-db

Get Started

Examples for molecules, reactions, fragments, and assembly.

Get Started

CLI

Download data, inspect schemas, manage cache and stubs.

CLI Reference

API Reference

Full reference for all classes, functions, and types.

API Reference