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Open Babel
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User Guide
API
GitHub
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Section Navigation
Introduction
Install Open Babel
obabel - Convert, Filter and Manipulate Chemical Data
The Open Babel GUI
Tutorial on using the GUI
Molecular fingerprints and similarity searching
obabel vs Chemistry Toolkit Rosetta
2D Depiction
3D Structure Generation
Molecular Mechanics and Force Fields
Write software using the Open Babel library
Cheminformatics 101
Stereochemistry
Handling of aromaticity
Radicals and SMILES extensions
Contributing to Open Babel
Adding plugins
Supported File Formats and Options
Common cheminformatics formats
Utility formats
Other cheminformatics formats
Computational chemistry formats
ABINIT Output Format (abinit)
ACES input format (acesin)
ACES output format (acesout)
ADF Band output format (adfband)
ADF DFTB output format (adfdftb)
ADF cartesian input format (adf)
ADF output format (adfout)
CAChe MolStruct format (cac, cache)
CASTEP format (castep)
Cacao Cartesian format (caccrt)
Cacao Internal format (cacint)
Crystal 09 output format (c09out)
Culgi object file format (cof)
DALTON input format (dalmol)
DALTON output format (dallog)
DMol3 coordinates format (dmol, outmol)
Extended XYZ cartesian coordinates format (exyz)
FHIaims XYZ format (fhiaims)
Fenske-Hall Z-Matrix format (fh)
GAMESS Input (gamin, inp)
GAMESS Output (gam, gamess, gamout)
GAMESS-UK Input (gukin)
GAMESS-UK Output (gukout)
GULP format (got)
Gaussian Input (com, gau, gjc, gjf)
Gaussian Output (g03, g09, g16, g92, g94, g98, gal)
Gaussian Z-Matrix Input (gzmat)
Gaussian formatted checkpoint file format (fch, fchk, fck)
HyperChem HIN format (hin)
Jaguar input format (jin)
Jaguar output format (jout)
MOPAC Cartesian format (mop, mopcrt, mpc)
MOPAC Internal (mopin)
MOPAC Output format (moo, mopout)
MPQC output format (mpqc)
MPQC simplified input format (mpqcin)
Molpro input format (mp)
Molpro output format (mpo)
NWChem input format (nw)
NWChem output format (nwo)
ORCA input format (orcainp)
ORCA output format (orca)
PWscf format (pwscf)
Parallel Quantum Solutions format (pqs)
Q-Chem input format (qcin)
Q-Chem output format (qcout)
TurboMole Coordinate format (tmol)
Turbomole AOFORCE output format (aoforce)
VASP format (CONTCAR, POSCAR, VASP)
ZINDO input format (zin)
Molecular fingerprint formats
Crystallography formats
Reaction formats
Image formats
2D drawing formats
3D viewer formats
Kinetics and Thermodynamics formats
Molecular dynamics and docking formats
Volume data formats
JSON formats
Miscellaneous formats
Biological data formats
Obscure formats
Descriptors
Charge models
Release Notes
User Guide
Computational chemistry formats
MPQC...
MPQC simplified input format (mpqcin)
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Note
This is a write-only format.
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