- Two molecules are by default considered equivalent if there is a reordering of atom and bond lists that makes them the same.
- Atoms are considered equal if their atomic number, charge and mass number are the same. Bonds are considered equal if they have the same bond order.
- MoleculeEquivalentQ[mol1,mol2,…] gives True if all of the moli are equivalent.
Basic Examples (3)
Methane and the ammonium ion have identical connectivity but different atoms, so they are not equivalent:
When molecules are the same, apart from the ordering of their atoms and bonds, MoleculeEquivalentQ will return True:
If the stereochemistry at one atom is opposite, then the molecules are not considered equivalent:
Test molecules with isotopic substitutions:
Introduced in 2019