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