models
DataRepository
Bases: BaseModel
Information about the data repository where the source data is published
Source code in hdxms_datasets/models.py
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DeuterationType
Bases: str, Enum
Experimental Deuteration Type of the peptide
Source code in hdxms_datasets/models.py
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HDXDataSet
Bases: BaseModel
HDX-MS dataset containing multiple states
Source code in hdxms_datasets/models.py
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data_files
property
List of all data files in the dataset
compute_file_hash()
Compute a hash of the dataset based on its data files
Source code in hdxms_datasets/models.py
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from_json(json_str, dataset_root=None)
classmethod
Load dataset from JSON string
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
json_str
|
str
|
JSON string representing the dataset |
required |
dataset_root
|
Optional[Path]
|
Optional root directory to resolve relative paths |
None
|
Returns:
| Type | Description |
|---|---|
HDXDataSet
|
HDXDataSet instance. |
Source code in hdxms_datasets/models.py
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get_state(state)
Get a specific state by name or index
Source code in hdxms_datasets/models.py
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validate_file_integrity()
Match hash of files with the stored hash
Source code in hdxms_datasets/models.py
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validate_hdx_id()
Validate hdx_id format: 'HDX_' followed by 8 uppercase alphanumeric chars (e.g. HDX_3BAE2080).
Source code in hdxms_datasets/models.py
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verify_unique_state_names()
Ensure that all state names are unique within the dataset
Source code in hdxms_datasets/models.py
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PeptideFormat
Bases: str, Enum
Format of the peptide data
Source code in hdxms_datasets/models.py
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identify(df)
classmethod
Identify format from DataFrame
Source code in hdxms_datasets/models.py
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Peptides
Bases: BaseModel
Information about HDX-MS peptides
Source code in hdxms_datasets/models.py
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load(convert=True, aggregate=None, sort_rows=True, sort_columns=True, drop_null=True)
Load the peptides from the data file
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
convert
|
bool
|
Whether to convert the data to a standard format. |
True
|
aggregate
|
bool | None
|
Whether to aggregate the data. If None, will aggregate if the data is not already aggregated. |
None
|
sort_rows
|
bool
|
Whether to sort the rows. |
True
|
sort_columns
|
bool
|
Whether to sort the columns in a standard order. |
True
|
drop_null
|
bool
|
Whether to drop columns that are entirely null. |
True
|
Source code in hdxms_datasets/models.py
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ProteinIdentifiers
Bases: BaseModel
General protein information
Source code in hdxms_datasets/models.py
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ProteinState
Bases: BaseModel
Protein information for a specific state
Source code in hdxms_datasets/models.py
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Publication
Bases: BaseModel
Publication information
Source code in hdxms_datasets/models.py
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State
Bases: BaseModel
Information about HDX-MS state
Source code in hdxms_datasets/models.py
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Structure
Bases: BaseModel
Structural model file information
Residues or protein chains may have different numbering/labels depending on if they are
the assigned labels by the author of the structure ('auth') or renumbered by the RCSB PDB.
If your HDX data uses the author numbering/labels, set auth_residue_numbers and/or
auth_chain_labels to True.
Source code in hdxms_datasets/models.py
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get_auth_residue_mapping()
Create a mapping from author residue numbers to RCSB residue numbers.
Source code in hdxms_datasets/models.py
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pdbemolstar_custom_data()
Returns a dictionary with custom data for PDBeMolstar visualization.
Source code in hdxms_datasets/models.py
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to_biopython()
Load the structure using Biopython
Source code in hdxms_datasets/models.py
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StructureMapping
Bases: BaseModel
Maps peptide HDX-MS data to a structure
Residue numbers can be mapped from HDX-MS data to a structure using either an residue number
offset or a specific dictionary mapping.
Source code in hdxms_datasets/models.py
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map(residue_number)
Map a residue number using the mapping dictionary and offset
Source code in hdxms_datasets/models.py
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extract_values_by_types(obj, target_types)
Recursively extract all values of specified type(s) from a nested structure.
This function can handle Pydantic models, lists, tuples, sets, and dictionaries.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
obj
|
Any
|
Pydantic model instance or any nested structure |
required |
target_types
|
Type | tuple[Type, ...]
|
Single type or tuple of types to search for |
required |
Returns:
| Type | Description |
|---|---|
list[Any]
|
List of all values matching any of the target types |
Source code in hdxms_datasets/models.py
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hash_files(data_files)
Compute a hash of all data files in the dataset
Source code in hdxms_datasets/models.py
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id_factory()
Factory function to generate a new dataset ID
Source code in hdxms_datasets/models.py
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residue_number_mapping(cif_path, chain=True, residue=True)
Create a mapping from author residue numbers to RCSB residue numbers from an mmCIF file.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
cif_path
|
Path
|
Path to the mmCIF file. |
required |
chain
|
Whether to include chain mapping. |
True
|
|
residue
|
Whether to include residue number mapping. |
True
|
Source code in hdxms_datasets/models.py
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serialize_datafile_path(x, info)
Pydantic serializer to convert paths to relative paths based on context
Source code in hdxms_datasets/models.py
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validate_datafile_path(x, info)
Pydantic validator to resolve relative paths based on context
Source code in hdxms_datasets/models.py
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