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Path:DMax Chemistry Assistant™ specific features > Start up dialog > Create a new session > Select molecule data > Select spreadsheet text file |
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Additional data (measurements, physico-chemical properties, ...) could be available in text files in a spreadsheet format (e.g., comma or tab separated), for instance muta_properties.txt:
Click on the Select properties file button to open the file chooser dialog.
In the "File of type:" drop down list, select either All Files or Spreadsheet Files in text format (.txt). Select the spreadsheet file, in the example: file muta_properties.txt.
The selected spreadsheet file is displayed.
If needed, you can fine-tune your selection:
Each time you change your selection, the sample table is updated.
- header line: select the line with the table header (line 1 in the example: mol logMutagenicity logP ...)
- last data line: select the line number of the last data line you want to include (line 231 in the example)
- separators: select the appropriate field separator(s) (Space in the example); you can select multiple check boxes to use a combination of separators
- molecule identifier in column: finally, select one of the columns as the one that links data in the spreadsheet 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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