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RDKit is open-source toolkit for cheminformatics. It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community. It has an application programming interface (API) for Python, Java, C++, and C#.[1]
References
Brown N (2015). "Appendix D: RDKit". In Silico Medicinal Chemistry: Computational Methods to Support Drug Design. [Cambridge]: Royal Society of Chemistry. pp. 199–200. ISBN 978-1-78262-260-4.
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Computational chemistry software
Cheminformatics
Free software
Avalon Cheminformatics Toolkit Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit
Proprietary
Canvas Chemicalize Discovery Studio
Chemical kinetics
Free software
APBS Cantera KPP
Proprietary
Autochem Chemical WorkBench CHEMKIN COSILAB DelPhi Khimera
Molecular modelling
and
visualization
List of molecular graphics systems
Free software
Ascalaph Designer Avogadro BALL Biskit Gabedit Ghemical Jmol Molekel PyMOL QuteMol RasMol
Proprietary
Abalone ACD/ChemSketch Atomistix ToolKit ChemDraw ChemWindow EzMol Gaussian Maestro MarvinSketch MarvinView MODELLER Molecular Operating Environment SAMSON Spartan UCSF Chimera VMD
Molecular docking
List of protein-ligand docking software
Free software
AutoDock AutoDock Vina FlexAID rDock
Proprietary
Glide LeDock Molecular Operating Environment
Molecular dynamics
Free software
CP2K GROMACS LAMMPS OpenMM PLUMED
Proprietary
Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD
Quantum chemistry
List of quantum chemistry and solid-state physics software
Free software
ABINIT ACES (CFOUR) AIMAll BigDFT COLUMBUS CONQUEST CP2K Dalton DIRAC DP code FLEUR FreeON MADNESS MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code
Proprietary
ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO MOPAC ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem TURBOMOLE VASP WIEN2k XMVB
Skeletal structure drawing
Free software
JChemPaint Molsketch XDrawChem
Proprietary
ACD/ChemSketch BIOVIA Draw ChemDoodle ChemDraw ChemWindow JME Molecule Editor MarvinSketch
Others
Aqion Eulim EXC code GenX GSim Mercury CrystalExplorer ICM (ICM-Browser) Materials Studio Molden OpenChrom SASHIMI
Hellenica World - Scientific Library
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