Do Nothing

This is the simplest of examples that just copies the input file to the output file. As such it does nothing useful, but does provide a complete example that can be executed

Option Value Comment
Docker image name busybox This is a standard Docker image that contains a minimal Linux distribution
Input media type chemical/x-mdl-sdfile Specifies to write the input to a file named input.sdf.gz in MDL’s SD file format
Output media type chemical/x-mdl-sdfile Specifies to read the output from a file named output.sdf.gz in MDL’s SD file format
Command #!/bin/sh
cp input.sdf.gz output.sdf.gz
First line the the shebang header that says this is a shell script.
Second line copies the input file to the output file

Once executed the cell should have output that is identical to its input.

Alternatively you could specify the input and output media types as application/x-squonk-dataset-molecule+json to specify that you want the data in Squonk’s dataset JSON format. In this case two files need to be copied and the command would look like this:

#!/bin/sh cp input.data.gz output.data.gz cp input.meta output.meta