Purpose
The App allows data from a number of chemical data files to be imported into an Origin worksheet. Molecule data in the files is converted to SMILES format when imported and output to the worksheet. Optionally, you can also output Canonical SMILES and InChI + InChI key strings (for some imports). See Operation below for information about supported file types.
Installation
Drag and drop the Import Chem Data.opx file into Origin workspace. The SMILES to Image App (http://www.originlab.com/fileexchange/details.aspx?fid=333) must be installed prior to installing this App.
Operation
Click on the Import Chem Data icon in Apps Gallery. A toolbar will appear with a number buttons
- S: *.SDF & *.SDF.GZ files. One or more fields in the file can be selected for import and the fields can be reordered. Because SDF files can contain a different set of fields for every file, you can only import one *.SDF file at a time.
- M: *.MOL files. Optionally import an "Identifier" that may be specified in the file. Importing multiple files is allowed.
- C: *.CDX files. When a file contains multiple non-connected molecules, you can optionally consolidate them into one record. As well, non-molecule drawing objects cannot be imported and there is no guarantee as to the order that molecules are consolidated. Importing multiple files is allowed.
Note: When importing SDF files, all columns will be imported as text. Automatic conversion to numeric values may cause issues with fields where leading-zeros are important such as compound IDs, so they are not converted. Therefore numeric columns will need to be manually converted after import as appropriate before being used.