Jmol: an open-source Java viewer for chemical structures in 3D

MOLMDL / Elsevier / Symyx structure (classic version V2000) V3000MDL / Elsevier / Symyx structure (new version V3000) SDFMDL / Elsevier / Symyx structure (multiple models) CTFileMDL / Elsevier / Symyx chemical table (generic) CIFCrystallographic Information File - standard from the International Union of Crystallography mmCIFMacromolecular Crystallographic Information File - standard from the International Union of Crystallography CMLChemical Markup Language PDBProtein Data Bank - Research Collaboratory for Structural Bioinformatics XYZXYZ format, XMol file - Minnesota Supercomputer Institute XYZ+vibXYZ format with added vibrational vector information XYZ-FAHXYZ format for Folding@home MOL2Sybyl, Tripos AlchemyTripos CSFFujitsu CAChe chemical structure, now Fujitsu Sygress GAMESSGeneral Atomic and Molecular Electronic Structure System output (both US and UK variants) - Gordon Research Group, Iowa State University GaussianGaussian 94/98/03 output - Gaussian, Inc. CubeGaussian, Inc. GhemicalThe Ghemical computational chemistry package MM1GPGhemical molecular mechanics file HINHIN / HIV files from HyperChem - Hypercube, Inc. JaguarSchrodinger, LLC MOLPROMolpro output MOPACMOPAC 93/97/2002 output (public domain) MGFMOPAC 2007 (v.7.101) graphf output (public domain) NWCHEMNWChem output - Pacific Northwest National Laboratory odydataOdyssey data - WaveFunction, Inc. xodydataOdyssey XML data - WaveFunction, Inc. QOUTQ-Chem, Inc. SHELXStructural Chemistry Department, University of Göttingen (Germany) SMOLSpartan data - Wavefunction, Inc. spinputSpartan data - Wavefunction, Inc. GROGromos87 format from GROMACS PQRModified pdb format including charge and radius AmberThe Amber package of molecular simulation programs JMEJava Molecular Editor - Peter Ertl CASTEPThe CASTEP software package, uses density functional theory FHI-aimsFull-potential / all-electron electronic structure theory with local orbitals - Fritz-Haber-Institut der Max-Planck-Gesellschaft VASPVASP / VAMP / Vienna ab-initio simulation package DGridMiroslav Kohout, Max-Planck Institute ADFADF output - Amsterdam Density Functional XSDAccelrys Materials Studio AGLArgusLab DFTWien2k AMPACAMPAC output - Semichem, Inc. WebMOWebMO interface to computational chemistry packages MoldenElectron density / molecular orbitals PSI3Output files from the PSI3 suite of quantum chemical programs