openbabel : Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
author: openbabel
created: 2008-12-26 04:52:22
c-plus-plus chemical-data chemical-toolbox cheminformatics chemistry c++


RMG-Py : Python version of the amazing Reaction Mechanism Generator (RMG).
author: ReactionMechanismGenerator
created: 2009-10-09 21:16:17
chemistry chemistry-discovery kinetics python reactions thermodynamics


cdk : The Chemistry Development Kit
author: cdk
created: 2010-05-11 08:30:07
bioinformatics cheminformatics chemistry code4lib java


Peakaboo : XRF Visualization Software
author: nsherry4
created: 2010-06-01 15:49:59
chemistry java linux macos physics windows x-ray-physics xrf xrf-visualization


chemlab : The chemistry library you were waiting for
author: chemlab
created: 2012-02-06 15:14:56
chemistry molecular-dynamics molecular-graphics physics python


avogadrolibs : Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
author: OpenChemistry
created: 2012-04-28 18:56:52
avogadro chemistry compchem computational-chemistry desktop open-science open-source opengl scientific-computing visualization c++


chemtools-webapp : A webapp for chemistry research.
author: crcollins
created: 2012-09-22 05:43:01
chemistry machine-learning parser python quantum


faunus : A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
author: mlund
created: 2013-01-15 20:44:17
chemistry cpp metropolis-monte-carlo molecular-simulation monte-carlo-simulation physics-simulation c++


psi4 : Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
author: psi4
created: 2013-04-02 16:21:04
c-plus-plus chemistry computational-chemistry physics python quantum-chemistry c++


yesterday-i-learned : Brainfarts are caused by the rupturing of the cerebral sphincter.
author: 1337
created: 2013-06-17 15:25:22
agile ansible anthropology apple archery aws biology business chemistry coffeescript django docker driving es6 flask korean linguistics random ruby women shell


antioch : C++ Chemical Kinetics, Thermodynaimics, and Transport Library
author: libantioch
created: 2013-06-27 20:39:25
c-plus-plus chemical-kinetics chemistry thermodynamics threadsafe transport-properties vexcl-support c++


quantum_package : Set of quantum chemistry programs and libraries
author: LCPQ
created: 2014-04-01 09:24:45
amazing chemistry computational-chemistry dft fortran ocaml quantum quantum-chemistry-programs wavefunction zmq


mongodb-chemistry : Ideas for chemical similarity searches in MongoDB.
author: mcs07
created: 2014-06-03 16:04:37
cheminformatics chemistry mongodb python search similarity


avogenerators : Python input file generators for Avogadro 2
author: OpenChemistry
created: 2014-07-15 01:35:53
avogadro chemistry compchem python


chromatography : functions for chromatography and mass spectrometry data analysis
author: chemplexity
created: 2014-08-28 06:38:28
chemistry chemometrics chromatography matlab


molecules : chemical graph theory library for JavaScript
author: chemplexity
created: 2014-11-05 05:04:05
cheminformatics chemistry d3-visualization graph-theory javascript science


xopt : eXternal OPTimizer
author: hokru
created: 2014-11-13 10:44:15
chemistry computational-chemistry fortran optimization-tools physics quantum-chemistry forth


chemozart : Web-based 3D molecule editor and visualizer with molecular mechanics calculators.
author: mohebifar
created: 2015-01-29 08:12:03
chemistry molecule javascript


Kekule.js : A javascript cheminformatics toolkit.
author: partridgejiang
created: 2015-02-01 01:56:40
cheminformatics chemistry javascript molecule


chemfiles : Modern library for chemistry file reading and writing
author: chemfiles
created: 2015-02-12 16:50:09
cheminformatics chemistry compchem computational-chemistry files library c++


khem :
author: ggreen
created: 2015-02-19 20:48:58
cheminformatics chemistry java javascript


GitScience : A curated list of science- and engineering related repositories on GitHub and in neighboring counties
author: Hunter-Github
created: 2015-02-28 09:16:48
astronomy chemistry meteorology ocean oceanography orbital-mechanics science seismology space-science weather


mdarray : Python module for manipulation of atomic coordinates and molecular dynamics trajectories
author: boryszef
created: 2015-03-13 07:35:48
c chemistry gro md python trajectory xtc xyz


periodic-table : Periodic elements data
author: andrejewski
created: 2015-03-15 21:26:25
chemistry element javascript periodic-elements science


PittQuantumRepository : Flask backend for the Pitt Quantum Repository website
author: pittquantum
created: 2015-03-19 18:11:44
chemistry flask molecule webgl website html


mpmc : A Monte Carlo molecular simulation software especially suited for polarizable models
author: mpmccode
created: 2015-04-07 18:12:11
chemistry monte-carlo monte-carlo-simulation monte-carlo-simulations physics physics-simulation science scientific-computing c


envalysis : Miscellaneous Functions for Environmental Analyses
author: zsteinmetz
created: 2015-05-24 14:07:42
analytics chemistry ecotoxicology environment soil r


semanticchemistry : Chemical Information Ontology
author: semanticchemistry
created: 2015-07-09 10:35:25
chemical-information cheminformatics chemistry ontology java


freemol : freemol 2003
author: mariotti
created: 2015-08-10 17:57:02
chemistry coordinates fortran framework minuit molden molecule


isotope : Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.
author: Michaelt293
created: 2015-08-28 07:52:02
chemistry isotope mass-spectrometry haskell


Gaussium : A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
author: ChiCheng45
created: 2015-09-14 14:38:25
chemistry computational-chemistry electronic-structure quantum-chemistry python


Chemical-Tools-windows : Chemical Tools Windows version, which are essential tools for chemistry students.
author: njzjz
created: 2015-10-22 04:37:46
chemistry vb6 windows visual basic


nucleogenesis : Nucleogenesis JS incremental game
author: angarg12
created: 2015-11-02 12:40:16
angular chemistry game idle incremental javascript physics


biodb : An R package for accessing biological and chemical databases.
author: pkrog
created: 2015-11-10 10:43:52
biology cheminformatics chemistry databases r


Vespucci : A free (open source), cross-platform tool for spectroscopic data analysis and imaging
author: VespucciProject
created: 2016-01-07 18:02:30
bioinformatics cheminformatics chemistry spectroscopy c++


exatomic : A unified platform for theoretical and computational chemists
author: exa-analytics
created: 2016-01-08 16:54:26
chemistry computational-chemistry theoretical-physics visualization python


chemcoord : A python module for manipulating cartesian and internal coordinates.
author: mcocdawc
created: 2016-01-13 14:26:07
chemical cheminformatics chemistry physics physics-simulation python python-library theoretical-spectroscopy


Projet-Chim-ory : Jeu d'associations faisant appel à des connaissances en chimie organique et à la mémoire.
author: IUT-Laval
created: 2016-01-26 14:29:31
chemistry game java memory swing


Mendeleev : :microscope: A small library for building compounds and working with element data.
author: nickroberts404
created: 2016-02-12 05:03:52
chemistry compound library parser javascript


GLaDOS : New Web Interface for ChEMBL @ EMBL-EBI
author: chembl
created: 2016-02-17 11:15:27
chembl cheminformatics chemistry chemoinformatics drug-discovery drug-targets molecular-structures webapp javascript


chemicaljson : Development of the Chemical JSON data representation
author: OpenChemistry
created: 2016-02-29 16:43:34
chemistry fileformat json json-representation science


JBioFramework : Growing suite of proteomics simulations for educational purposes
author: RITJBF
created: 2016-03-03 06:17:46
biochemistry biology chemistry educational java protein-separation proteins proteomics-simulations rit rit-college students


mrchem : MultiResolution Chemistry
author: MRChemSoft
created: 2016-03-03 10:51:11
c-plus-plus chemistry computational-chemistry density-functional-theory multiwavelets physics python c++


QC_Tools : This small repository provides functionality for calculating the charge transfer integrals between two molecules.
author: JoshuaSBrown
created: 2016-03-30 04:22:06
charge-transport chemistry quantum transfer-integral c++


atomic-smasher : Chemistry game involving building transportation systems with pipes to collide particles forming compounds
author: MathBunny
created: 2016-05-17 08:03:28
chemistry educational game pipes puzzle-game java


molpher-lib : C++/Python Library for Systematic Chemical Space Exploration
author: lich-uct
created: 2016-05-18 14:45:36
anaconda chemical-space cheminformatics chemistry cplusplus discovery exploration molpher-lib python python-library c++


forte :
author: evangelistalab
created: 2016-05-23 17:21:18
ambit chemistry forte psi quantum-chemistry c++


OPSPiggybacker : Tools for converting path sampling simulations to OPS format
author: dwhswenson
created: 2016-05-30 16:29:40
chemistry computational-biology physics science simulation python


amino-acids-card-game : An open-source mnemonic card game for amino acids (aa). It essentially relies on a simplified molecular representation, redundant visual encoding, emphasis, and de-emphasis of molecular parts.
author: ghattab
created: 2016-05-31 23:20:34
amino-acids card-game chemistry design formula information representation structure


EDESIPlot-PyPlot : Energy-Dependent Electrospray Ionization Plotting Software
author: Yeungdb
created: 2016-06-28 17:32:02
chemistry edesi mass-spectrometry python


AtomsGame : :video_game: Atom's Game was developed using Javascript and HTML5 to help children and teenagers to learn elements of the periodic table
author: AtomsGame
created: 2016-07-05 16:50:13
canvas-game canvas2d chemistry css css3-animations educational-game educational-project game html5 html5-game javascript kids kids-learn sprites web-game web-gui


GeoPyTool : An application based on Python and designed as a solution for geology related daily work.
author: GeoPyTool
created: 2016-07-08 05:22:00
chemistry cugb geochemistry geology python sedim sedimentary structual


molecular-design-toolkit : Notebook-integrated tools for molecular simulation and visualization
author: Autodesk
created: 2016-07-14 17:35:49
chemistry docker jupyter molecular-dynamics notebook python quantum-chemistry simulation


molml : A library to interface molecules and machine learning.
author: crcollins
created: 2016-08-02 00:01:21
cheminformatics chemistry deep-learning machine-learning numpy python python-library quantum


phreeqpython : Object-oriented python wrapper for the VIPhreeqc module
author: Vitens
created: 2016-08-02 09:59:02
chemistry phreeqc python treatment water-quality


conformer-scoring : Data and scripts relevant to an evaluation of force field methods for conformer scoring
author: ghutchis
created: 2016-08-03 22:17:19
chemistry conformer-scoring dft force-fields molecules pm7 python


Chemtris : an interactive 3D game that teaches Chemistry in a fun way
author: msk610
created: 2016-08-07 16:24:37
3d android chemistry educational-game interactive-game java libgdx


mzLib : Library for mass spectrometry projects
author: smith-chem-wisc
created: 2016-08-25 18:27:39
chemical-formulas chemistry isotopes mass-spectrometry spectra-files c#


cdk_pywrapper : A Python wrapper for the Chemistry Development Kit (CDK)
author: sebotic
created: 2016-08-26 09:23:39
cdk chemistry chemistry-development-kit inchi python-wrapper python3 python


perl6-chemistry-elements : Perl 6 extension for working with the Periodic Table of Elements
author: briandfoy
created: 2016-09-02 11:53:06
chemistry perl6 perl 6


modeling : Modeling in Chemical Technology: Numerical Calculations with Python
author: sbednarz
created: 2016-09-17 11:08:51
chemical-engineering chemistry education numerical-calculations python


DSMACC-testing : The Dynamically Simple Model of Atmospheric Chemical Complexity
author: wolfiex
created: 2016-09-28 22:39:12
atmospheric atmospheric-modelling chemistry cri dsmacc geoschem kpp mcm tuv html


reaction-translation : organic chemistry reaction prediction using NMT
author: recisic
created: 2016-10-06 08:59:21
chemistry organic-chemistry jupyter notebook


Chemical-Tools-web : Chemical Tools web version, which are essential tools for chemistry students.
author: njzjz
created: 2016-10-14 15:39:11
chemistry javascript website


marathon : Run sets of computational chemistry calculations in batch.
author: schneiderfelipe
created: 2016-10-22 23:08:56
adf batch chemistry gaussian mopac nwchem orca psi4 shell


TensorMol : Tensorflow + Molecules = TensorMol
author: jparkhill
created: 2016-10-28 19:40:11
chemistry force-field machine-learning meta-dynamics molecular-dynamics molecular-simulation molecules monte-carlo neural-network simulation tensorflow python


acas :
author: mcneilco
created: 2016-10-28 22:39:00
biology chemistry eln laboratory-automation lims javascript


sunburst-chart-periodic-table : Recreation of The Periodic Table of the Elements using a Wijmo sunburst chart and some custom JavaScript. ⚗️📊
author: cgatno
created: 2016-10-31 12:49:14
chart chemistry educators javascript periodic-table pure-javascript science students sunburst-chart wijmo


simetuc : Simulating Energy Transfer and Upconversion
author: pedvide
created: 2016-11-01 15:04:34
anaconda chemistry physics physics-simulation python simulation


Chemical-Tools-iOS : Chemical Tools iOS version, which are essential tools for chemistry students.
author: njzjz
created: 2016-11-01 18:38:41
chemistry ios objective-c


BioInformatics : This rep. contains all relevant data and codes for data cleaning/manipulation for Bioinformatics Data Analysis 2017-18
author: PrithiPal
created: 2016-11-04 01:12:46
bioinformatics bioinformatics- biology chemistry fraser loopstat python sfu simon translation university


study.mc : v1.0 - College of Pharmacy Laravel, Angular web app for Medicinal Chemistry students at the University of Michigan.
author: chriscerk
created: 2016-11-10 18:40:05
angular-2 chemistry education laravel pharmacy studymc javascript


awesome-cheminformatics : A curated list of awesome Cheminformatics libraries and software.
author: hsiaoyi0504
created: 2016-11-17 01:29:02
awesome awesome-list bioinformatics cheminformatics chemistry


PyPSD : A simple Python script for calculating the particle size distribution (PSD) of emulsions
author: roguephysicist
created: 2016-11-29 07:54:52
chemistry distributions particles psd python-script python


ASE_ANI : ANI-1 neural net potential with python interface (ASE)
author: isayev
created: 2016-12-08 05:09:32
cheminformatics chemistry deep-learning force-field neural-network schrodinger-equation python


PeriodicTable :
author: rudrab
created: 2016-12-17 08:27:26
chemistry gnome gtk3 linux periodic-table physics science python


microlab : Software for controling the FTVC Apothecary MicroLab
author: FourThievesVinegar
created: 2016-12-22 21:28:00
biohacking chemistry medicine python


depict : depict package for drawing molecules in R
author: zachcp
created: 2017-01-09 02:52:42
cdk chemistry visualization r


ProteoformNomenclatureStandard : ProForma, a Proteoform Notation Standard
author: topdownproteomics
created: 2017-01-19 18:47:12
chemistry notation proforma proteins proteoform proteomics standard


Princeton-Applied-Research-M250-270-electrochemistry-data-cleaner : Easily work up electrochemistry data from a cumbersome format.
author: ChemiKyle
created: 2017-01-26 21:45:01
chemistry data-cleaning electrochemistry r


Chemistry : Chemistry project
author: TheOdd
created: 2017-01-29 17:57:32
chemistry project school c++


awesome-python-chemistry : A curated list of Python packages related to chemistry
author: lmmentel
created: 2017-01-30 09:10:50
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation


BruteReg :
author: reskyner
created: 2017-02-05 22:19:27
ccdc cheminformatics chemistry descriptor estimator regression python


McMurchie-Davidson : do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
author: jjgoings
created: 2017-02-10 23:13:26
chemistry electronic-structure hartree-fock integrals mcmurchie-davidson quantum-chemistry scf python


NCDK : The Chemistry Development Kit ported to .NET Framework
author: kazuyaujihara
created: 2017-02-11 03:29:05
cdk cheminformatics chemistry code4lib csharp dotnet-library c#


chemhelper-gui : GUI for chemhelper
author: not-na
created: 2017-02-11 20:14:58
cheminformatics chemistry gui python python2 python3


VSEPR-Models : A GUI to predict and draw molecular shapes using VSEPR theory (Class XI AISSCE Project)
author: diveshuttam
created: 2017-02-13 04:42:19
chemistry compounds cpp models shapes turbo vbt vsepr c++


TLC-Rf-values : Excel calculator for Thin Layer Chromatography (TLC) Rf values of various psychoactive compounds.
author: JurekSIN
created: 2017-02-15 10:21:02
chemistry drug-checking drugs laboratory


py-smps : Python library for the analysis and visualization of data from a Scanning Mobility Particle Sizer (SMPS) and other similar instruments (SEMS, OPC's).
author: dhhagan
created: 2017-02-19 19:40:37
aerosol atmospheric-science chemistry mit science python


ribbon : Ribbon diagrams of proteins in #golang.
author: fogleman
created: 2017-02-21 02:38:57
3d biochemistry chemistry go protein protein-data-bank


ptable_trends : Python script to plot periodic trends as a heat map over the periodic table of elements
author: arosen93
created: 2017-02-25 15:39:50
chemistry python visualization


feroxide : A basic chemistry simulator.
author: feroxide
created: 2017-03-11 15:31:21
chemistry mit rust simulator


Research-Scripts : The various data processing scripts for research
author: MengXiangxi
created: 2017-03-17 20:43:42
chemistry fluorescence instrument spectroscopy python


materials : Density, magnetic permeability etc. for a range of materials.
author: nschloe
created: 2017-03-29 07:40:36
chemistry engineering physics physics-simulation python


fepcat : Modular program for FEP/US calculations
author: MJLMills
created: 2017-04-04 17:36:25
biophysics chemistry empirical-valence-bond free-energy free-energy-perturbation umbrella-sampling fortran


repurpos.us : a drug repurposing portal based on Wikidata
author: sebotic
created: 2017-04-26 04:39:13
chemistry drug-discovery drug-repurposing wikidata javascript


SI-thiocyanate : A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
author: mlund
created: 2017-04-27 05:45:05
chemistry force-field molecular-dynamics molecular-simulation reproducible-science statistical-mechanics html


Beaker-Game-Demo : A project created by Ryan Mohta, Pratha Bodas, and Oleon Hariharan. Dedicated to the great Mr. McLeod.
author: ryanmohta
created: 2017-05-04 19:31:07
apcs chemistry java javafx karel html


FlashLFQ : Ultra-fast label-free quantification algorithm for mass-spectrometry proteomics
author: smith-chem-wisc
created: 2017-05-11 17:42:52
chemistry mass-spectrometry proteomics quantification c#


Chemical-Tools-weapp : Chemical Tools WeChat Mini Program, which are essential tools for chemistry students.
author: njzjz
created: 2017-05-19 19:20:35
chemistry javascript wechat wechat-mini-program


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