Pinned Repositories
chemical_equivalence
Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.
Callum-Macfarlane.github.io
subgraphs
Algorithm designed to take topology and quantum files from the ATB to generate constraints that work with the multi molecular atomic charge fitting code
Callum-Macfarlane's Repositories
Callum-Macfarlane/Callum-Macfarlane.github.io
Callum-Macfarlane/subgraphs
Algorithm designed to take topology and quantum files from the ATB to generate constraints that work with the multi molecular atomic charge fitting code