MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.

• Try it with Jupyter notebook tutorials
• Documentation and API Reference

• Chemical structure file I/O

  • Structure image drawing and export to SVG
  • SDFile import/export (.sdf, .mol)
  • SMILES/SMARTS parser

• Basic descriptors

  • H-bond donor/acceptor
  • rotatable bonds
  • Aromaticity
  • Wildman-Crippen logP

• Atomic mass

  • standard atomic/molecular weight
  • relative atomic/molecular mass
  • isotopic composition

• Molecular graph topology

  • Ring, scaffold, connectivity
  • Graph traversal

• 2D geometry

  • Stereochemistry drawing
  • Coordinates generation (coordgenlibs)

• Sub(super)structure

  • Library search by using SMARTS query
  • Subgraph isomorphism detection with VF2 algorithm
  • Node-induced and edge-induced
  • Constraints (mandatory/forbidden mapping)

• SMARTS and terminology graph-based functional group analysis

• Maximum common substructure (MCS)

  • By clique detection algorithm
  • Node-induced (MCIS) and edge-induced (MCES)
  • Connected and disconnected
  • Topological constraint (known as tdMCS)
  • Diameter restriction (MCS-DR) and graph-based local similarity (GLS)

MIT license

(C) 2018-2020 Seiji Matsuoka