File formats/Converters

File Formats

• General information
• Coordinates
• Chemical structure
• Compressed
• Converters
• Images
• Ray Tracing
• Surfaces
• 3D Objects
• Scripting
• Exporting / saving files
• Support for bond orders
• Support for isotopes
• Support for stereochemistry

Converter software for coordinate file formats

How to convert your file from one format to another:

Using downloaded software

• Open Babel

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.

• 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.

  (this needs verification and detailed explanation, but is possible; search the scripting documentation and the email lists for hints)

• Convert SMILES to JME, InChI, MOL, SDF, PDB, GIF,... using the CACTVS server at NIH:

  example:

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=mol

Contributors

AngelHerraez