Graph-based molecule modeling toolkit for cheminformatics
MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.
Documentation and API Reference
To run codes in your environment, see Edit or run this notebook
instruction shown in the top-right of the tutorial pages below.
Chemical structure file I/O
Properties and descriptors
Substructure and query
Atomic mass
Molecular graph topology
Maximum common substructure (MCS)
MIT license
See Assets/README.md for details of external data sets and their licenses.
(C) 2018-2023 Seiji Matsuoka and contributors