NeoChemSynthWave

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7 repositories

synthesizability
Public
The computer-assisted synthesizability research project.
chemoinformatics synthesizability synthetic-accessibility synthetic-complexity synthetic-feasibility
Python
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MIT License
•0•0•0•1•Updated Jan 8, 2025Jan 8, 2025
data-source
Public
The computer-assisted chemical synthesis data source research project.
data database zinc dataset data-source chemoinformatics uspto chemical-reactions chembl ord
Python
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MIT License
•0•2•3•0•Updated Jan 6, 2025Jan 6, 2025
ncsw-data
Public
The NeoChemSynthWave: Data project.
chemoinformatics
Python
•
MIT License
•0•3•0•0•Updated Aug 26, 2024Aug 26, 2024
atom-to-atom-mapping
Public
The chemical reaction compound atom-to-atom mapping project.
indigo chemoinformatics chemical-reactions atom-mapping rxnmapper chytorch-rxnmap atom-to-atom-mapping local-mapper
Python
•
MIT License
•0•3•0•0•Updated Jul 31, 2024Jul 31, 2024
ncsw-chemistry
Public
The NeoChemSynthWave: Chemistry project.
rdkit chemoinformatics chemical-reactions chemical-compounds retrosynthesis chemical-synthesis rdchiral synthesizability retrosynthetic-analysis synthetic-accessibility
Python
•
MIT License
•1•1•0•0•Updated Jul 27, 2024Jul 27, 2024
ncsw-model
Public
The NeoChemSynthWave: Model project.
chemoinformatics
Python
•
MIT License
•0•1•0•0•Updated Jul 27, 2024Jul 27, 2024
ncsw
Public
The NeoChemSynthWave project.
chemoinformatics
Python
•
MIT License
•0•1•0•0•Updated Jul 27, 2024Jul 27, 2024