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Search results for graph chemistry
chemistry
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17 search results found
Moleculargraph.jl
⭐
177
Graph-based molecule modeling toolkit for cheminformatics
Dl4moleculargraph
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146
Literature of deep learning for graphs in Chemistry and Biology
Molecules
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64
chemical graph theory library for JavaScript
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Heisenberg
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48
Chemical Structure Builder with Swift & iOS ⚛️🧪
Graph Nvp
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44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Stoichiograph
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37
Spell words with elemental symbols from the periodic table ("He", "Cu", etc).
Graph Neural Networks
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33
Graph Neural Networks for Quantum Chemistry
Molassembler
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28
Chemoinformatics toolkit with support for inorganic molecules
Metgem
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26
Calculation and visualization of molecular networks based on t-SNE algorithm
Correlationplus
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18
A Python package to calculate, visualize and analyze correlation maps of proteins.
Labgraph
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18
A graph database tool for experimental data in materials science and chemistry.
Qmd Progress
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18
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
Ggl
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16
Graph Grammar Library
Aqml
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14
Amons-based quantum machine learning for quantum chemistry
Chemski
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12
Purely local graph rewrite system for the SKI combinator calculus, in chemlambda style.
Caos
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11
Main repository for the CAOS language.
Vabene
⭐
9
A Python library for automatically making valid molecular graphs.
Chemlambda Hask
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9
A set of tools for building graph rewriting systems and more specifically, working with the chemlambda rewrite model of computation.
Structuregraph Helpers
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7
Helpers for working with pymatgen structure graphs.
Gchemol
⭐
5
Graph based CHEMical Object Library (legacy)
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1-17 of 17 search results
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