MolecularDiffusion.modules.models.syncogen.api.graph.reaction

Classes

Reaction

Reaction class that can be initialized either from SMARTS pattern or from a 5-tuple

Module Contents

class MolecularDiffusion.modules.models.syncogen.api.graph.reaction.Reaction(smarts_or_tuple: str | Tuple[int, int, int, int, int])

Reaction class that can be initialized either from SMARTS pattern or from a 5-tuple (reaction_idx, node1_idx, node2_idx, center1_idx, center2_idx).