Exploring Chemistry with Wolfram Language Paclets

Jason Biggs

This talk presents a set of paclets available from the new Wolfram Paclet Repository that extend the chemistry functionality in the Wolfram Language. Exhaustively generate isomers from a chemical formula using the MAYGEN or surge libraries, perform semi-empirical quantum chemistry using MOPAC, generate new and novel compounds using SELFIES strings and connect to the Open Reaction Database.