- Two molecules are by default considered equivalent if there is a reordering of atom and bond lists that makes them the same, including any defined stereochemistry.
- 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.
- For the purpose of equivalence testing, implicit and explicit hydrogen atoms are treated the same.
- MoleculeEquivalentQ[mol1,mol2,…] gives True if all of the moli are equivalent.
Basic Examples (4)
Implicit and explicit hydrogen atoms are treated the same by MoleculeEquivalentQ:
Wolfram Research (2019), MoleculeEquivalentQ, Wolfram Language function, https://reference.wolfram.com/language/ref/MoleculeEquivalentQ.html.
Wolfram Language. 2019. "MoleculeEquivalentQ." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/MoleculeEquivalentQ.html.
Wolfram Language. (2019). MoleculeEquivalentQ. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/MoleculeEquivalentQ.html