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How do I convert an Excel file(.xlsx) to .smi file format?

The original file I have is an excel file containing over 27,000 ligands. I am going to using the Padel Descriptor software to calculate the descriptors for the ligands however, Padel Descriptor just supports .smi files. Screenshot of the excel file added below for more clarity. Screenshot of the excel file added below for more clarity.

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So a smi file is simply a text file formatted SMILES tab name newline.

Therefore what you need to do is

  • save for safety
  • make a new sheet
  • copy the SMILES column and the name column
  • save as tab separated file
  • in Finder/Nautilus/File Explorer rename the file extension to .smi
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