Open lukasturcani opened 4 years ago
API example from discussion with @lukasturcani
# React the amine functional groups during construction. bb1 = stk.BuildingBlock('NCCN', [stk.PrimaryAminoFactory()]) # React the aldehyde functional groups during construction. bb2 = stk.BuildingBlock('O=CCCC=O', [stk.AldehydeFactory()]) # Perform reaction. # No node positions, but edges need to be defined. bb1_plus_bb2 = stk.ConstructedMolecule( topology_graph=stk.graph.MolecularGraph( nodes={ 0: stk.graph.Node(bb1, position=[0, 0, 0]), 1: stk.graph.Node(bb2, position=[0, 0, 0]), }, edges=( stk.graph.Edge( FG1=stk.graph.FGRef(bb_id=0, fg_id=0), FG2=stk.graph.FGRef(bb_id=1, fg_id=0), ), reaction_factory=stk.reaction_factory.CoolShit(), ), ), reaction=?? )
API example from discussion with @lukasturcani