molfoundry.VertexMap

class molfoundry.VertexMap

Bases: TSObject

An atom-atom map of a hyperedge, as a sequence of VertexMapEntry.

property rule: Rule

reactionSMILES(explicit_hydrogens=False)

A reaction SMILES educts>>products built from this atom-atom map.

Every atom the map pairs carries a shared atom-map number linking its educt and product occurrence ([C:1]); atoms the reaction creates, destroys, or otherwise leaves unpaired carry none, so a partial map renders too. Set explicit_hydrogens to write hydrogens as their own atoms rather than folding them into a neighbor’s bracket.

Parameters:

explicit_hydrogens (bool)

Return type:

str

entries()

Return type:

List[VertexMapEntry]