organic-chemistry
There are 54 repositories under organic-chemistry topic.
Global-Chem/global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
reymond-group/CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
patonlab/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
recisic/reaction-translation
organic chemistry reaction prediction using NMT
CodeWithSwastik/clash-of-chem
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.
patonlab/Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
Gressling/examples
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
harshil21/carbonpy
An Organic Chemistry module
pumken/chemcreator
A text-based tool for identifying organic molecules.
gerasimoska/mass_spectra
Mass spectral libraries search tool (MSL-ST), used to enhance organic compounds' identification
jschrier/HuckelTheory
A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality
patricklbell/chemical_visualizer
View PDB and MOL file's 3D structures
marcosdelcueto/MachineLearning_AcceptorDonor
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
binghuang2018/agz7
Amons with up to 7 heavy atoms for GDB7 and ZINC
Yuchees/bo_photocats
The source code of the Bayesian optimization of photocatalysts research project.
beef-broccoli/ochem-data
published organic chemistry data
EricHughesABC/simpleNMR
liquid state NMR analysis tool
kaizadp/fticrrr
general processing script for soil FT-ICR-MS (Fourier transform ion cyclotron resonance mass spectrometry) data
davidjtoomer/RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
geoffreyweal/ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
KlementineJBS/USYD_PhD_ELN
This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's
khoivan88/organicchemistrydata
A Website to provide data and info for organic chemists, hosted and maintained by American Chemical Society - Division of Organic Chemistry
phatdatnguyen/JadeChem
A Windows GUI software for performing machine learning (ML) tasks in chemistry.
carolchemie/Carol_Culadora_ASA_EN
Theorical yield calculator to acethysalici acid's synthesis
eecheve/VRxn
Virtual Reality Learning Environment to support students' abilities to extract, represent, and predict stereochemical outcomes for Diels-Alder reactions.
eximstudio/HCG
HydroCarbon Generator viewer, coming soon..!
geoffreyweal/ORCA_Coalesce_Reactants_Procedure
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
jeremylaratro/jeremylaratro.github.io
My personal portfolio and place to share some of the many different projects I've done.
khoivan88/eluent-translator
Solvent Eluent Strength Translator
Larrydek/Technical-Documentation-Page
A technical website to introduce or review the principles of organic chemistry
madettmann/MolecularDynamics
An implementation of the MM3 molecular dynamics code written in MATLAB
Mcdonoughd/CH2310
This a repository for WPI CH2310 Organic Chemistry B Term 2018
w-gao/ochem
A web-based visualization tool for common organic chemistry reactions.
yaroslavsobolev/coevolution-of-catalysts
Optimization of organic chemistry catalysts using the coevolution approach
LongLong10203/IUPAC-master
A website that helps you learn IUPAC naming
PotatoGobbler/OrgChemStructGen
A little project of mine to generate skeletal structures of organic compounds using Pygame