adding support for HETATM in caprieval #1279
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amjjbonvin
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May 29, 2025
| @@ -445,6 +445,7 @@ def load_coords( | |||
| numbering_dic=None, | |||
| model2ref_chain_dict=None, | |||
| add_resname=None, | |||
| extract_hetatm: bool = False, | |||
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This is a bit a confusing naming. Does it mean extracting from the PDB and thus not using it?
keep_hetatm could be a clearer parameter...
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This of course affects all other changes
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And do we want the default to be false?
| try: | ||
| mod_coord_dic, _ = load_coords( | ||
| self.model, | ||
| self.atoms, | ||
| numbering_dic=self.model2ref_numbering, | ||
| model2ref_chain_dict=self.model2ref_chain_dict, | ||
| extract_hetatm=self.keep_hetatm, |
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Here you thus use keep_hetatm, which seems the more logical naming.
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Checklist
CHANGELOG.mdis updated to incorporate new changesSummary of the Pull Request
Adding support to use HETATM from reference file in caprieval module.
This is performed by using an additional parameter:
keep_hetatm(default false) in the module allowing to keep HETATM from the input reference file.Related Issue
Closes #1271