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Converter software for coordinate file formats
How to convert your file from one format to another:
Using downloaded software
- Open Babel
- Balloon calculates 3D atomic coordinates from 1D or 2D information on connectivity. It can generate an ensemble of conformations. It may also assign partial charges to atoms. It runs in a command-line on Linux, Mac OS X or Microsoft Windows.
- 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: