A Knowledge Graph of Common Chemical Names to their Molecular Definition
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Updated
May 29, 2024 - Jupyter Notebook
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
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.
organic chemistry reaction prediction using NMT
Calculate Sterimol Parameters from Sructure Input/Output Files
View PDB and MOL file's 3D structures
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
published organic chemistry data
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality
My personal portfolio and place to share some of the many different projects I've done.
Amons with up to 7 heavy atoms for GDB7 and ZINC
Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.
The source code of the Bayesian optimization of photocatalysts research project.
mol - The Small Organic Chemistry Helper
best way to fit a molecular structure in unit cell for first run on Quantum Espresso
Local conga-drum player communities in Los Angeles
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