MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit which is fully implemented in Julia.
(v1.0) pkg> add MolecularGraph
- Try examples and tutorials in the notebook directory
- Documentation and API Reference
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Chemical structure file I/O
- Structure image drawing and export to SVG
- SDFile import/export (.sdf, .mol)
- SMILES/SMARTS parser
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Basic descriptors
- Molecular weight, composition and formula
- H-bond donor/acceptor
- rotatable bonds
- Aromaticity
- Wildman-Crippen logP
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Molecular graph topology
- Ring, scaffold, connectivity
- Graph traversal
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Sub(super)structure
- Library search by using SMARTS query
- Subgraph isomorphism detection with VF2 algorithm
- Node-induced and edge-induced
- Constraints (mandatory/forbidden mapping)
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Ontology-based functional group detection/analysis
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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)
(C) 2018-2019 Seiji Matsuoka