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1. leet-chem leet-chem Public

   Cheminformatics and computational chemistry tools and workflows based on the OpenChemLib

   Java 4

2. SamplingHS3.jl SamplingHS3.jl Public

   Julia package which provides basic MCMC samplers and nested sampling procedures

   Julia 1

3. deepspace5 deepspace5 Public

   Deep learning models for chemistry

   Python

4. MetabolicFluxAnalysis.jl MetabolicFluxAnalysis.jl Public

   Tools for analyzing metabolic flux analysis experiments. Provides tools for constraint-based modeling, isotopomer labeling experiments, flux space parametrization, sampling and more.

   Julia

5. Actelion/openchemlib-hyperspace Actelion/openchemlib-hyperspace Public

   substructure search in large combinatorial spaces using openchemlib

   Java 19 5

6. Actelion/openchemlib-knime Actelion/openchemlib-knime Public

   Knime nodes using chemical intelligence based on the OpenChemLib framework

   Java 3 1