Documented file formats
Where is the ultimate documentation on chemistry file formats? Here is what I have found
- MOL2 - It is from a commercial company so it is well documented
- Gaussian cube - There is a note in the VMD documentation that change a little the meaning of some info contained in the file
- XYZ - again the molfile VMD page is a gold mine of file formats descriptions
- MOL - Well documented
- PDB - Well documented
- PDB-Q - An old version of PDB, prior to 1992. Should be documented somewere...
- CHGCAR - The insight about the format arrives not from the usual VMD page but directly reading the VMD reader plugin code
- DCD - I remember a difference between what has been described and the real file format
- DL_POLY The HISTORY file is well documented in the manual
- Gulp
- POSCAR
- Shel-X
- Siesta - Seems no more active
- XDATCAR
Labels: data formats
posted by mario @ 17:33
1 comments
1 Comments:
The Open Babel wiki is certainly intended for documenting some of these "undocumented" chemistry file formats. In particular, we document many that we ourselves have created, and provide references to what documentation we have found.
In short, we're trying to provide a defacto documentation for some of these.
http://openbabel.sourceforge.net/wiki/Formats
That said, we don't support every file format yet. But please suggest that some of these projects talk to us about it. It's pretty easy to add new formats -- it's just that our project only has so many man-hours!
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