Starting with Mathematica 12, the
MoleculeModify function has a
What is the algorithm used to perform the conformer generation?
Results can vary for different software packages and algorithm choices, so knowing the specific algorithm used is one step towards replicability by others. (Some of the underlying
Molecule calculations make use of RDKit functions; knowing that this is being used here would be sufficient, as the conformer generation algorithm implemented in RDKit does pretty well.)