Template

examples/create_dataset.py

@@ -0,0 +1,12 @@
+"""
+Run this script to copy the template directory to a create a new dataset
+"""
+
+from pathlib import Path
+from hdxms_datasets import create_dataset
+
+
+author_name = "Krishnamurthy"
+human_readable_tag = "SecB"  # optional tag
+
+data_id = create_dataset(Path().resolve() / "datasets", "smit", "testing")

hdxms_datasets/__init__.py

@@ -1,7 +1,7 @@
 """Top-level package for HDXMS Datasets."""
 
 from hdxms_datasets.__version__ import __version__
-from hdxms_datasets.datasets import HDXDataSet, DataFile
+from hdxms_datasets.datasets import HDXDataSet, DataFile, create_dataset
 from hdxms_datasets.datavault import DataVault
 from hdxms_datasets.process import (
     convert_temperature,
@@ -14,6 +14,7 @@
 __all__ = [
     "HDXDataSet",
     "DataFile",
+    "create_dataset",
     "DataVault",
     "convert_temperature",
     "convert_time",

hdxms_datasets/datasets.py

@@ -1,4 +1,6 @@
 from __future__ import annotations
+import shutil
+import time
 
 import uuid
 from dataclasses import dataclass, field
@@ -15,6 +17,45 @@
 from hdxms_datasets.reader import read_dynamx
 
 
+TEMPLATE_DIR = Path(__file__).parent / "template"
+
+
+def create_dataset(
+    target_dir: Path,
+    author_name: str,
+    tag: Optional[str] = None,
+    template_dir: Path = TEMPLATE_DIR,
+) -> str:
+    """
+    Create a dataset in the specified target directory.
+
+    Args:
+        target_dir: The directory where the dataset will be created.
+        author_name: The name of the author of the dataset.
+        tag: An optional tag to append to the directory name. Defaults to None.
+        template_dir: The directory containing the template files for the dataset. Defaults to TEMPLATE_DIR.
+
+    Returns:
+        The id of the created dataset.
+
+    """
+    dirname = str(int(time.time()))
+
+    if tag:
+        dirname += f"_{tag}"
+
+    dirname += f"_{author_name}"
+
+    target_dir.mkdir(parents=True, exist_ok=True)
+    target_dir = target_dir / dirname
+
+    shutil.copytree(template_dir, target_dir)
+
+    (target_dir / "readme.md").write_text(f"# {dirname}")
+
+    return dirname
+
+
 @dataclass(frozen=True)
 class DataFile(object):
     name: str

hdxms_datasets/datavault.py

@@ -94,6 +94,7 @@ def fetch_dataset(self, data_id: str) -> bool:
 
         files = ["hdx_spec.yaml", "metadata.yaml"]
         optional_files = ["CITATION.cff"]
+        hdx_spec = None
         for f in files + optional_files:
             url = urllib.parse.urljoin(dataset_url, f)
             response = requests.get(url)
@@ -103,12 +104,19 @@ def fetch_dataset(self, data_id: str) -> bool:
 
             elif f in files:
                 raise urllib.error.HTTPError(
-                    url, response.status_code, f"Error for file {f!r}", response.headers, None
+                    url,
+                    response.status_code,
+                    f"Error for file {f!r}",
+                    response.headers,  # type: ignore
+                    None,
                 )
 
             if f == "hdx_spec.yaml":
                 hdx_spec = yaml.safe_load(response.text)
 
+        if hdx_spec is None:
+            raise ValueError(f"Could not find HDX spec for data_id {data_id!r}")
+
         data_pth = output_pth / "data"
         data_pth.mkdir()
 
@@ -124,7 +132,7 @@ def fetch_dataset(self, data_id: str) -> bool:
                     f_url,
                     response.status_code,
                     f"Error for data file {filename!r}",
-                    response.headers,
+                    response.headers,  # type: ignore
                     None,
                 )
 

hdxms_datasets/template/CITATION.cff

@@ -0,0 +1,10 @@
+cff-version: 1.2.0
+message: "In lieu of an associated paper, please cit this dataset as below"
+authors:
+  - family-names: Englander
+    given-names: Walter
+    orcid: https://orcid.org/0000-0000-0000-0000
+title: "My dataset"
+version: 1.0.0
+doi: 10.5281/zenodo.1234
+date-released: 1970-01-01

hdxms_datasets/template/hdx_spec.yaml

@@ -0,0 +1,71 @@
+data_files:
+  data_1:
+    filename: data\data_file.csv
+    format: DynamX
+  data_2:
+    filename: data\data_FD.csv
+    format: DynamX
+
+metadata:  # global metadata equal for all protein states
+  pH: 7.5
+  protein:
+    uniprot: P10408
+    model: # Optional protein model information
+      database: pdb
+      entry: 2vda
+
+states:
+  SecB_ADP_glucose:  # Short human-readable identifier for this protein HDX state
+    peptides:  # Dictionary of peptides defined for this HDX state (typically experiment, FD_control, ND_control)
+      experiment:
+        data_file: data_1  # Reference to data files defined above
+        state: protein_state  # which protein state to select from data file table
+        exposure: # Exposure value(s) to select from data file table
+          values:
+            - 10
+            - 30
+            - 60
+            - 300
+            - 1200
+          unit: s
+      FD_control:
+        data_file: data_FD
+        state: SecB WT apo
+        exposure:
+          value: 0.167
+          unit: min
+        description:  # Optional additional experimental details per peptide set.
+          method: GdHCl and heating
+          DOI: ...
+    metadata:
+      pH: 7.5  # pH_read, uncorrected
+      d_percentage: 90. # Percentage deuterium in exchange buffer
+      temperature:  # Temperature of the exchange buffer and unit
+        value: 30.
+        unit: Celsius
+      sequence: MSEQNNTEMTFQIQRIYTKDISFEAPNAPHVFQKDWQPEVKLDLDTASSQLADDVYEVVLRVTV  # FASTA Sequence including deletions and mutations, tags
+      n_term: 1  # Residue number of the N terminal residue (can be negative)
+      c_term: 155 # Residue number of the C terminal residue
+      concentration: 20e-6 # Concentration of the protein during H/D labelling, in M
+      oligomeric_state: 1 # Oligomeric state of the protein during H/D labelling
+      ligand: # Section for added ligand(s) during H/D labelling (
+        - name: ATP
+          concentration: 1e-3
+          ChemSpider: 5800
+        - name: glucose
+          concentration: 2e-5
+          InChI: "1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1"
+      chaotrope: null
+      mutations:
+        - A123B
+        - H484Q
+      deletions:
+        - [1, 20]  # Deletion of residues 1 up to and including 20
+      protein_complex:  # Description of the protein complex this protein is in
+        - name: SecY # human readable name
+          UniProt: P0AGA2
+          stoichiometry: 1 # Number of this protein per POI
+        - name: SecB
+          UniProt: P0AG86
+          stoichiometry: 2
+

hdxms_datasets/template/metadata.yaml

@@ -0,0 +1,25 @@
+data:
+  protein: SecB
+  RCSB_entry: null
+  identifier: null
+  description:
+
+#citation.cff author format?
+authors:
+  - name: Kaj Ulrik Linderstrøm-Lang
+    email: null
+    ORCID: null
+    affiliation: null
+
+# List of publications where the datasets are published
+publications:
+  - title: null
+    DOI: null
+    URL: null
+
+# Repositories where the data is also published or where the raw data is deposited
+repositories:
+  - repository: Zenodo
+    DOI: null
+    ULR: null
+    comments: Raw data

tests/test_hdxms_datasets.py

@@ -1,6 +1,6 @@
 import textwrap
 
-from hdxms_datasets.datasets import HDXDataSet
+from hdxms_datasets.datasets import HDXDataSet, create_dataset
 from hdxms_datasets.datavault import DataVault
 from pathlib import Path
 import pytest
@@ -63,6 +63,23 @@ def test_dataset(dataset: HDXDataSet):
     assert textwrap.dedent(s.lstrip("\n")) == dataset.describe()
 
 
+def test_create_dataset(tmp_path):
+    author_name = "smit"
+    human_readable_tag = "testing"  # optional tag
+
+    data_id = create_dataset(tmp_path / "datasets", author_name, human_readable_tag)
+
+    dataset_pth = tmp_path / "datasets" / data_id
+
+    assert human_readable_tag == data_id.split("_")[1]
+    assert author_name == data_id.split("_")[2]
+
+    assert (dataset_pth / "readme.md").read_text() == f"# {data_id}"
+
+    assert (dataset_pth / "hdx_spec.yaml").exists()
+    assert (dataset_pth / "data" / "data_file.csv").exists()
+
+
 def test_metadata(dataset: HDXDataSet):
     test_metadata = yaml.safe_load((TEST_PTH / "datasets" / DATA_ID / "metadata.yaml").read_text())
     assert dataset.metadata == test_metadata