|MIME type: chemical/x-mdl-molfile|
MDL molecule model files.
Used in cheminformatics applications and on the web for storing and exchanging 3D molecule models.
Plain text tabular format.
Represents a single chemical compound.
Stores atomic coordinates, chemical bond information, and metadata.
Maintained by Elsevier Molecular Design Limited (MDL).
|"Elements"||list of elements and options available in this file|
|"Rules"||full list of rules for each element and option|
|"Options"||list of rules for options, properties, and settings|
|"EdgeRules"||connectivity data, given as a list of rules|
|"EdgeTypes"||bond types, as a list of strings|
|"FormalCharges"||charges of the atoms given by "VertexTypes"|
|"VertexCoordinates"||2D or 3D atomic coordinates, typically given in picometers|
|"VertexTypes"||all atoms or groups constituting the molecule, typically given as a list of chemical element abbreviations|
|ImageSize||Automatic||specifies the overall size of the graphics to display|
|Background||White||specifies what background color to use|
|ViewPoint||Automatic||point in space from which the 3D model is to be viewed|
Show the Import elements available in a MOL file:
Import a 3D molecule model as a ball-and-stick model:
Show the bonds of the same molecule as a wireframe model:
Show the same molecule as space-filling atoms:
When importing a molfile that contains a 2D representation of a molecule, Mathematica automatically renders it as a chemical structure diagram:
This gives the atom types and their 2D coordinates for the structure diagram:
This creates a molfile from the previous output:
|© 2013 Wolfram Research, Inc.|