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project-gemmi / gemmi

macromolecular crystallography library and utilities
https://project-gemmi.github.io/
Mozilla Public License 2.0
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Enhancement: Extend Python API to Support --nfree Argument Functionality #278

Closed vivek8031 closed 10 months ago

vivek8031 commented 10 months ago

Description: Currently, the Gemmi command-line tool offers the --nfree argument, which provides essential functionality for certain operations. However, this specific feature is missing from the Gemmi Python API.

Context: During our development process, we had to directly invoke the gemmi mtz2cif via the subprocess module to leverage the --nfree argument, bypassing the Python Gemmi package. Integrating this feature into the Python API would streamline our workflows and likely benefit other users with similar requirements.

Suggestion: Please consider adding support for the --nfree argument or its equivalent functionality directly within the Gemmi Python API. This enhancement will allow for a more seamless and pythonic approach to tasks requiring this feature.

wojdyr commented 10 months ago

OK, I added MtzToCif::free_flag_value to python bindings.