Examples

Basic Examples (3)

Test whether an expression is a valid Molecule expression:

Wolfram Language code: Molecule[{"O", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"]}]

Wolfram Language code: MoleculeQ[%]

A molecule with improper valence will issue a message, but is still MoleculeQ:

Wolfram Language code: Molecule[{"O", "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"], Bond[{1, 4}, "Single"]}]

Wolfram Language code: MoleculeQ[%]

Adding a positive charge to the oxygen atom will fix the message:

Wolfram Language code:

Molecule[{Atom["O", "FormalCharge" -> 1], "H", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "Single"], Bond[{1, 4}, "Single"]}]

Using an invalid bond type will not be MoleculeQ:

Wolfram Language code: Molecule[{"O", "H", "H"}, {Bond[{1, 2}, "Single"], Bond[{1, 3}, "1"]}]

Wolfram Language code: MoleculeQ@%

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