Save datasets in structure.info
as BinaryCIF
#540
Merged
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First part of tackling #530.
This PR refactors the
structure.info
subpackage.structure.info
are replaced by a single smallerccd/components.bcif
file, containing the necessary subset of the Chemical Component Dictionary. It is stored using Git LFS to allow efficient updates of the file.setup_ccd.py
script createscomponents.bcif
along with the JSON files for molecule groups. This makes https://github.com/biotite-dev/biotite-util/tree/master/datasets obsolete.structure.info
are refactored, decreasing the complexity and initial loading time ofstructure.info
.bond_order()
(was already deprecated) andbond_dataset()
is removed.