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Path:DMax Chemistry Assistant™ specific features > Start up dialog > Create a new session > Select molecule data > Select Excel file |
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Additional data (measurements, physico-chemical properties, ...) could be available in an MS Excel file, for instance muta_properties.xls:
Click on the Select properties file button to open the file chooser dialog.
In the "File of type:" drop down list, select MS Excel Files (.xls). Select the Excel file, in the example: file muta_properties.xls.
The selected Excel file is displayed.
If needed, you can fine-tune your selection:
Each time you change your selection, the sample table is updated.
- sheet: modify the Excel sheet number
- header line: select the row number the table header (row 1 in the example: mol logMutagenicity logP ...)
- molecule identifier in column: finally, select one of the columns as the one that links data in the Excel file with data in the SDfile. In the example, column 1 contains "d1,d2, ...", which are also the keys in the SDfile.
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