This Python script provides command line interface to read, write, and manipulate mmCIF files using the py-mmcif library.
You need Python 3.6 or later to run this script. The py-mmcif library can be installed via pip:
pip install py-mmcifRun the script with the -h or --help option to view the help message:
python sffile.py --helpHere are the available command line arguments:
-ror--read: Read from an mmCIF file. Provide the filename as an argument. Example:python sffile.py --read myfile.cif-wor--write: Write to an mmCIF file. Provide the filename as an argument. Example:python sffile.py --write myfile.cif-bor--block: Get a block by its name. Provide the block name as an argument. Example:python sffile.py --read myfile.cif --block myblock-oor--object: Get an object from a block by its category. Provide the block name and category as arguments. Example:python sffile.py --read myfile.cif --object myblock mycategory-dor--default: Set a block as the default block. Provide the block name as an argument. Example:python sffile.py --read myfile.cif --default myblock-gor--get: Get an object from the default block by its category. Provide the category as an argument. Example:python sffile.py --read myfile.cif --default myblock --get mycategory-obor--objblock: Get an object from a block. This is similar to the--objectargument. Provide the block name and category as arguments. Example:python sffile.py --read myfile.cif --objblock myblock mycategory-lor--list: List the names of all blocks in the file. Example:python sffile.py --read myfile.cif --list-cor--categories: List all categories in a block. Provide the block name as an argument. Example:python sffile.py --read myfile.cif --categories myblock
You can also combine these arguments. For example, you can read from a file, list the blocks, get an object from a block, and then write to a file:
python sffile.py --read myfile.cif --list --object myblock mycategory --write myfile.cif