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CDX (.cdx)

  • Import supports the CDX file format.

Background & Context

    • MIME type: chemical/x-cdxChemDraw Exchange format.
    • Used by CambridgeSoft Corporation's ChemDraw application to store molecular data.
    • Binary format.
    • Stores two-dimensional atomic coordinates, chemical bond information and metadata.

Import

  • Import["file.cdx"] imports a CDX file as a molecule.
  • Two-dimensional coordinates from the CDX file are stored in the molecule in the AtomDiagramCoordinates option value.
  • Use mol["AtomDiagramCoordinates"] to retrieve the coordinates from the imported molecule mol.
  • See the following reference pages for full general information:
  • Importimport from a file
    CloudImportimport from a cloud object
    ImportStringimport from a string
    ImportByteArrayimport from a byte array

Import Elements

  • General Import elements:
  • "Elements" list of elements and options available in this file
    "Summary"summary of the file
    "Rules"list of rules for all available elements

Examples

Basic Examples  (2)Summary of the most common use cases

Import a CDX file as a molecule:

In[1]:=1
✖
https://wolfram.com/xid/0ck8uq18-vga
Out[1]=1

Show the molecule in a 2D structure diagram:

In[2]:=2
✖
https://wolfram.com/xid/0ck8uq18-iuwiqw
Out[2]=2

Coordinate and stereo information read in from the file are stored in the AtomDiagramCoordinates and StereochemistryElements option values:

In[3]:=3
✖
https://wolfram.com/xid/0ck8uq18-f4lsbf
Out[3]=3

Import a model of a symmetric triglyceride from a CDX file:

In[1]:=1
✖
https://wolfram.com/xid/0ck8uq18-0sbw30
Out[1]=1

Show the molecule in a 2D structure diagram:

In[2]:=2
✖
https://wolfram.com/xid/0ck8uq18-ob5zlu
Out[2]=2