File formats

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(A timid attempt to compile information on file format specifications. Far from complete yet.)

(Gaussian) Cube format

Original from Gaussian software (Gaussian website).

Description of Cube Input and Cube Output formats: http://www.nersc.gov/nusers/resources/software/apps/chemistry/gaussian/g98/00000430.htm

MOL format

Original from Elsevier MDL.

Official document: http://www.mdl.com/downloads/public/ctfile/ctfile.pdf

PDB format

(Official Protein Data Bank document) Atomic Coordinate Entry Format Description: http://www.pdb.org/pdb/file_formats/pdb/pdbguide2.2/guide2.2_frame.html

Contributors

AngelHerraez, NicolasVervelle, Mkubasik, Geoffr, Pimpim, Dandin1

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