organic-chemistry
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A Knowledge Graph of Common Chemical Names to their Molecular Definition
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Jan 24, 2025 - Jupyter Notebook
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
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Mar 2, 2021 - Jupyter Notebook
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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Jun 21, 2022 - Python
organic chemistry reaction prediction using NMT
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Feb 8, 2017 - Jupyter Notebook
Clash of Chem is a thrilling multiplayer organic chemistry game where players compete to convert compounds using reagents in a race to achieve their goals.
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Sep 7, 2023 - Svelte
Calculate Sterimol Parameters from Sructure Input/Output Files
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Nov 26, 2020 - Python
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
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Dec 26, 2021 - Jupyter Notebook
A text-based tool for identifying organic molecules.
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Apr 14, 2023 - Rust
Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification
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Aug 14, 2021 - Python
A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality
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Oct 25, 2019 - Mathematica
View PDB and MOL file's 3D structures
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May 30, 2023 - C++
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
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Apr 20, 2023 - Python
The source code of the Bayesian optimization of photocatalysts research project.
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Oct 18, 2024 - Jupyter Notebook
Amons with up to 7 heavy atoms for GDB7 and ZINC
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Apr 5, 2021
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
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May 28, 2020 - C++
published organic chemistry data
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Jul 24, 2023 - Python
This article has been written to help chemists to run mechanistic studies in ORCA
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May 19, 2024 - Shell
general processing script for soil FT-ICR-MS (Fourier transform ion cyclotron resonance mass spectrometry) data
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Oct 18, 2020 - R
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