A Knowledge Graph of Common Chemical Names to their Molecular Definition
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Updated
May 10, 2024 - Jupyter Notebook
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
organic chemistry reaction prediction using NMT
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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.
Calculate Sterimol Parameters from Sructure Input/Output Files
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification
A text-based tool for identifying organic molecules.
View PDB and MOL file's 3D structures
A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality
Amons with up to 7 heavy atoms for GDB7 and ZINC
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
general processing script for soil FT-ICR-MS (Fourier transform ion cyclotron resonance mass spectrometry) data
published organic chemistry data
A web-based visualization tool for common organic chemistry reactions.
My personal portfolio and place to share some of the many different projects I've done.
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