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
A text-based tool for identifying organic molecules.
Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification
A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality
View PDB and MOL file's 3D structures
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
The source code of the Bayesian optimization of photocatalysts research project.
Amons with up to 7 heavy atoms for GDB7 and ZINC
published organic chemistry data
general processing script for soil FT-ICR-MS (Fourier transform ion cyclotron resonance mass spectrometry) data
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
This article has been written to help chemists to run mechanistic studies in ORCA
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