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Cheminformatics
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  Export to Excel
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  Saving Chemical Images
  IUPAC Name
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PrevICM User's Guide
7.2 Save Chemical Structures and Images
Next

[ Save Workspace | Save Chemical Spreadsheet as SDF | Export to Excel | Save Molecular Editor | Save 3D Chemicals | Saving Chemical Images | IUPAC Name ]

Available in the following product(s): ICM-Chemist | ICM-Chemist-Pro | ICM-VLS

There are a variety of ways to save chemical structures. Chemicals can be saved in mol, sdf and smiles format from a chemical table (spreadsheet), molecular edior or from the ICM-Workspace. An image of the 2D sketch can be saved as an image from a chemical table.

7.2.1 Save Chemical Spreadsheet Workspace


If you wish to save your chemical spreadsheet and plots and setup.

  • File/Save As - ICM Binary Format (.icb)

7.2.2 Saving Chemical Spreadsheet as SDF


To save all the chemicals in a table as an SDF file:

  • Right click on the chemical table header.
  • Select Save as..
  • Select Save as type: (SD file, Mol file or comma separated value - csv)

To save selected chemicals in a table as an SDF file:

  • Select the row(s) of the chemicals you wish to save in SDF format. Row selections in tables is described in the Tables chapter.
  • Right click on any of the selected rows and select Save Selection As....

7.2.3 Export to Excel


To export to Excel:

  • Right click on the table header and select "Export to Excel".

7.2.4 Saving Chemicals in the Molecular Editor


Chemicals drawn in the ICM Molecular Editor can be saved:

  • File/Save or File/Save As... or Edit/Copy as SMILES

7.2.5 Saving Chemicals 3D Chemicals


If you have converted a chemical sketch into 3D, the 3D structure will be displayed in the ICM Workspace. To save this structure in mol format:

  • Right click on the name of the chemical in the ICM Workspace.
  • Select Save As..

7.2.6 Saving Chemical Images


To save an image of a chemical sketch:

  • The chemical needs to be displayed in a chemical table.
  • Right click on the 2D image
  • Select Save Molecule As Image

NOTE Using the right click options you can also save the image to the clipboard or copy the molecule to the ICM Image Album for use in Molecular Documents.

7.2.7 IUPAC Name


The IUPAC nomenclature for a compound can be generated on the fly for a chemical. You can view the IUPAC name in the Molecule Editor or you can insert a column into a chemical spreadsheet with the IUPAC name.


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