Groovy Cheminformatics with the Chemistry Development Kit
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Aug 6, 2024 - Groovy
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chemistry-development-kit
Here are 12 public repositories matching this topic...
A Python wrapper for the Chemistry Development Kit (CDK)
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Jun 1, 2019 - Python
Python program for modelling and simulating polymers.
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Dec 24, 2024 - Jupyter Notebook
Python code to identify and calculate decomposition of materials using Raman spectroscopy
data-science data analysis data-visualization university-of-washington analytical-chemistry engineering-tools chemistry-development-kit raman-spectroscopy decomposition-products
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Dec 31, 2020 - Jupyter Notebook
Application for detecting functional groups of a molecules.
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Jul 17, 2023 - Python
A package to perform fingerprints from spectroscopy datas.
chemistry cheminformatics descriptor qsar nmr-spectroscopy qspr chemistry-development-kit nmr-descriptor
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Jul 25, 2024 - Jupyter Notebook
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
chemistry cheminformatics quantum-chemistry chemistry-development-kit orca-quantum-chemistry dft-calculations
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Nov 23, 2024 - Python
A collection of chemistry api and tools for learners
atom science chemistry scientific-visualization chemistry-solver chemistry-development-kit chemistry-lab chemistry-molecule chemistry-formulas chemistry-education chemistry-game
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Sep 13, 2024 - JavaScript
Integrated Console for Molecular Simulations
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Nov 17, 2021 - C++
Computational library for Computer-Assisted Structure Elucidation (CASE).
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Jun 22, 2023 - Java
discord bot back end that can retrieve 2d & 3d molecule images
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May 4, 2020 - Java
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