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

An Organic Chemistry module

A text-based tool for identifying organic molecules.

Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

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

published organic chemistry data