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RDKitMinimalLib.jl
RDKitMinimalLib.jl PublicForked from eloyfelix/RDKitMinimalLib.jl
RDKitMinimalLib wrapper for the Julia programming language
Julia
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MolecularGraph.jl
MolecularGraph.jl PublicForked from mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
Julia
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OrdinaryDiffEq.jl
OrdinaryDiffEq.jl PublicForked from SciML/OrdinaryDiffEq.jl
High performance ordinary differential equation (ODE) and differential-algebraic equation (DAE) solvers, including neural ordinary differential equations (neural ODEs) and scientific machine learni…
Julia
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directed-graph-neural-network
directed-graph-neural-network PublicForked from emalgorithm/directed-graph-neural-network
Dir-GNN is a machine learning model that enables learning on directed graphs.
Jupyter Notebook
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lilly_medchem_smarts
lilly_medchem_smarts PublicForked from c-feldmann/lilly_medchem_smarts
Lilly MedChem Rules define molecular pattern associated with promiscuous behavior, encoded in a custom format understood only by corresponding ruby code.This repo aims to translate those pattern to…
Python
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