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GUI to command line
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Anna

Joined: 18 Jun 2013
Posts: 12

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Link to postPosted: Thu Jul 03, 2014 9:29 amPost subject: GUI to command line Reply with quote

Hi,

Is is possible to export the corresponding command line options from the GUI (from either the Standardizer or the Structure Checker, version 6.3.0)?

Thanks,

Anna

Mate

Joined: 18 Jun 2014
Posts: 2

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Link to postPosted: Thu Jul 03, 2014 1:09 pmPost subject: export commands from GUI Reply with quote

Yes, it is possible to use the configuration in the command line. You have two options for the export. First you can export it with the "Copy" button, it will export an actionstring which you can paste into the command line. Second, you can export the actions as a xml file and after it you can use this file in the command line.

  The other options have to be added manually. Important options are:

-f, --format <format>               output file format (default: smiles)
-o, --output <filepath>             output file (default: standard output)

Example:

standardize -c standardizer_config.xml input.smiles -f sdf -o standardized_output.sdf

Anna

Joined: 18 Jun 2013
Posts: 12

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Link to postPosted: Thu Jul 03, 2014 2:15 pmPost subject: Reply with quote

OK, I have found it at the configure step (originally I was looking for something at the end, when I have already defined everything including the output files).

Thanks!

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