Groovy Cheminformatics with the Chemistry Development Kit
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Updated
Aug 6, 2024 - Groovy
Groovy Cheminformatics with the Chemistry Development Kit
A Python wrapper for the Chemistry Development Kit (CDK)
Python program for modelling and simulating polymers.
Python code to identify and calculate decomposition of materials using Raman spectroscopy
Application for detecting functional groups of a molecules.
A package to perform fingerprints from spectroscopy datas.
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
Computational library for Computer-Assisted Structure Elucidation (CASE).
Integrated Console for Molecular Simulations
discord bot back end that can retrieve 2d & 3d molecule images
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