File formats/Converters

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File Formats

Converter software for coordinate file formats

How to convert your file from one format to another:

Using downloaded software

Online

  • E-BABEL Interactive Molecular Structure Formats Interconversion Program. Part of the Virtual Computational Chemistry Laboratory; uses the Open Babel engine.
    39 input formats, 48 output formats; by file upload; Java-based.
  • Molecular Formats Converter in the WebQC.Org Chemical Portal, by Vitalii Vanovschi.
    50 input formats, 57 output formats; allows to add or delete hydrogens; by file upload or by text entry. Returns result in a text box.
  • Online demonstration of the CONVERT program by Molecular Networks.
    34 output formats; by file upload.
  • Jmol 12 (application and signed applet) can load text strings in SMILES or JME formats and convert them to 3D models using external web servers.
    See File formats/Chemical Structure for details.
  • Convert SMILES1D, InChI1D or InChIKeys1D
    to InChI1D, JME2D, MOL3D, SDF3D, XYZ3D, PDB3D, MOL23D, GIF2D, PNG2D,... using the CACTUS server at NIH:
    Examples:
http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=jme
http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=pdb
http://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=mol&get3d=True
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