Reactions

The Pictet-Spengler subset contains reactions with thermodynamic properties and participant molecules.

from lcmd_db import load_dataset, ParticipantRole

data = load_dataset("pictet_spengler", include=["molecules", "reactions"])
reactions = data.as_dataset("reactions")
rxn = reactions[0]

rxn.properties["deltadeltag"]    # relative free energy
rxn.properties["deltag_int1"]    # intermediate barrier

# Participants with roles
for p in rxn.participants:
    print(p.role.value, p.molecule.properties["smiles"][:40])

# Filter by role
catalysts = [
    p.molecule for p in rxn.participants
    if p.role == ParticipantRole.CATALYST
]

Available participant roles

REACTANT, PRODUCT, CATALYST, CO_CATALYST, SUBSTRATE, INTERMEDIATE, TRANSITION_STATE, SOLVENT, ADDITIVE.

See also

ReactionDataset — full API reference, ParticipantRole — all role values, Typed Stubs — IDE autocomplete for property keys