lcmd-db 0.1.0

Python client for the LCMD molecular database

LCMD-DB

Python client for the LCMD molecular database.

Installation

uv add lcmd-db
# or
pip install lcmd-db

Usage

from lcmd_db import load_dataset

# Load a dataset
df = load_dataset("spahm_l11")

# Load with XYZ structures (adds structure_path column)
df = load_dataset("spahm_l11", include_structures=True)
print(df["structure_path"][0])

# Force re-download (bypass cache)
df = load_dataset("spahm_l11", force_download=True)

# Clear cache
from lcmd_db import clear_cache
clear_cache()  # Clear all
clear_cache("spahm_l11")  # Clear specific dataset

Options

Parameter	Description	Default
subset	Dataset slug (e.g., "spahm_l11", "qm9")	required
data_format	Output format: "parquet", "csv", "json", "xlsx", "tsv"	"parquet"
include_structures	Download XYZ files and add structure_path column	False
cache_dir	Custom cache directory	OS-dependent
force_download	Bypass cache and re-download	False

Available Datasets

Browse datasets at lcmd-app.epfl.ch.