MolecularGraph.jl
A graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia
- Repository
- github.com/mojaie/moleculargraph.jl
Source attribution
- Awesome Cheminformatics — github.com/mojaie/moleculargraph.jl
Related resources
Universal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.
A Python package useful for chemistry (mainly physical/inorganic/analytical chemistry)
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
Toolkit for processing molecules, reactions and condensed graphs of reactions. Can be used for chemical standardization, MCS search, tautomers generation with backward compatibility to RDKit and NetworkX.
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Using llama.cpp release b5466 for quantization.