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--cache_templates for mk_prepare_receptor.py #287

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This is an alternate to #209. Instead of caching CIF files (which are not really useful for other functions in Meeko), the encoded residue chem templates will be cached.

@rwxayheee rwxayheee linked an issue Dec 16, 2024 that may be closed by this pull request
@rwxayheee rwxayheee requested review from diogomart and removed request for diogomart December 16, 2024 21:15
@rwxayheee rwxayheee requested a review from diogomart December 16, 2024 21:20
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New argument added:

  --cache_templates [CACHE_TEMPLATES]
                        Turns on caching of ResidueChemTemplates (default is OFF) by this option and (optionally) a
                        provided JSON filename. Default cache filename is: $HOME/.meeko_residue_chem_templates_cached.json)
                        When the caching is ON, the templates for polymer construction will be read from the specified
                        cache file and updates may be made to the same file in a cumulative manner.

Usage note:

(1) Creates, updates cumulatively and uses default cached templates

mk_prepare_receptor.py -i 6O4W.pdb -o some_output --cache_templates

This usage creates and updates the cached templates at $HOME/.meeko_residue_chem_templates_cached.json, with a message:
--cache_templates is turned on, but a name is not provided. The default filename ($HOME/.meeko_residue_chem_templates_cached.json) will be used.

(2) Specifies a destination or re-uses an existing cache

mk_prepare_receptor.py -i 6O4W.pdb -o some_output --cache_templates hohoho.json

This usage creates and updates the cached templates at the given name.

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Cache templates downloaded from CCD
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