Loading Data
How to load molecular datasets from LCMD
uv add lcmd-dbpip install lcmd-dbMolecules
from lcmd_db import load_dataset
data = load_dataset("oscar_nhc")
molecules = data.as_dataset("molecules")
mol = molecules[0]
mol.properties["smiles"]
mol.properties["energy"]Reactions
data = load_dataset("pictet_spengler", include=["molecules", "reactions"])
reactions = data.as_dataset("reactions")
rxn = reactions[0]
for p in rxn.participants:
print(p.role.value, p.molecule.properties["smiles"][:40])Fragments
data = load_dataset("fragflp", include=["fragments"])
fragments = data.as_dataset("fragments")
frag = fragments[0]
frag.properties["smiles"]
frag.fragment_type # "backbone", "lewis_acid_aryl", etc.Assembly
Combine fragments into molecules using assembly templates:
data = load_dataset("fragflp", include=["fragments"])
template = data.assembly_templates["default"]
smiles = template.assemble(
LAr1="c1c(C)c(C)c(C)c(C)c1(C)",
LAr2="c1c(C)c(C)c(C)c(C)c1(C)",
LBr1="*cncc1",
LBr2="*cncc1",
BB="*c1c2c()cnc()c2c()",
)For the full guide — filtering, splitting, typed stubs, CLI, and more — see the Python client documentation.