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Revise instruction of NmrDpUtility class
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yokochi47 committed Oct 15, 2024
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# NmrDpUtility - NMR data processing utility for OneDep system

NmrDpUtility is backend tool of OneDep system utilized for NMR deposition and validation. It accepts a coordinate file and various NMR data files, and generates combined NMR data file in either NEF or NMR-STAR format. Data processing status is reported through a JSON file. The software package can run outside of the OneDep system, called as standalone mode, for which see [instruction](../tests-nmr/README.md) for details.
[NmrDpUtility](NmrDpUtility.py) is backend tool of OneDep system utilized for NMR deposition and validation. It accepts a coordinate file and various NMR data files, and generates combined NMR data file in either NEF or NMR-STAR format. Data processing status is reported through a JSON file. The software package can run outside of the OneDep system, called as standalone mode, for which see [instruction](../tests-nmr/README.md) for details.

## How to use

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name|effective type|description
----|--------------|-----------
coordinate_file_path|file|Set a PDBx/mmCIF coordinate file. The file type is 'pdbx' by default.
proc_coord_file_path|file|Set spare coordinate file for the case 'coordinate_file_path' is not accessible. Otherwise, it is unnecessary,
chem_shift_path_list|file_list, file_dict_list|Set chemical shift file(s), formally we accepted multiple chemical shift files. The file type is 'nmr-star'.
restraint_file_path_list|file_list, file_dict_list|Set NMR restraint files in NMR-STAR format so that the file type is 'nmr-star'.
atypical_restraint_file_path_list|file_dict_list|Set software-native formatted NMR restraint files or spectral peak list files. The file types are set by the dictionary as described above.
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The result combined NMR-STAR file will be validated as NMR unified data file using 'nmr-str-consistency-check' and 'nmr-str2cif-deposit' workflow operations in OneDep system.

### Appendix
## Structure of JSON report file

Structure of NmrDpUtility’s report file is declared in [JSON Schema file](../tests-nmr/json-schema/nmr-restraints-report-schema.json). [NmrDpReport class](NmrDpReport.py) handles writing and reading the report file.

## Appendix

The codes used for specifying each file type in NmrDpUtility are compatible with OneDep system as follows:

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