Difference between revisions of "File formats/Converters"
Jump to navigation
Jump to search
File Formats
AngelHerraez (talk | contribs) (fill content brought from File formats page) |
AngelHerraez (talk | contribs) (→Online) |
||
| Line 12: | Line 12: | ||
* [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks. | * [http://www.molecular-networks.com/online_demos/convert_demo.html Online demonstration of the CONVERT program] by Molecular Networks. | ||
*: 34 output formats; by file upload. | *: 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 | ||
Revision as of 16:33, 3 September 2010
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.
- 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
