OELib

OELib was an Open Source, Cheminformatics library written by Matt Stahl and based on the ideas of OBabel^[1]. Its actual GPLed C++ and Java based successors are OpenBabel and JOELib,^[2] with Its commercial successor being called OEChem.^{[citation needed]}

External links

Archived copy of OELib in 2008 on Internet Archive.
Design flaws in OELib

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 MOPAC 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 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

References

^ "Frequently Asked Questions - How does this relate to the original Babel and OELib, the "next" Babel?". openbabel.org. Retrieved 2024-06-17.
^ "What is OELib?". www.daylight.com. Retrieved 2024-04-30.