XspecT 0.5.1__py3-none-any.whl → 0.5.3__py3-none-any.whl

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Files changed (33) hide show
  1. xspect/classify.py +51 -38
  2. xspect/definitions.py +50 -10
  3. xspect/download_models.py +10 -2
  4. xspect/file_io.py +115 -48
  5. xspect/filter_sequences.py +36 -66
  6. xspect/main.py +44 -11
  7. xspect/mlst_feature/mlst_helper.py +3 -0
  8. xspect/mlst_feature/pub_mlst_handler.py +43 -1
  9. xspect/model_management.py +84 -14
  10. xspect/models/probabilistic_filter_mlst_model.py +75 -37
  11. xspect/models/probabilistic_filter_model.py +194 -12
  12. xspect/models/probabilistic_filter_svm_model.py +99 -6
  13. xspect/models/probabilistic_single_filter_model.py +66 -5
  14. xspect/models/result.py +77 -10
  15. xspect/ncbi.py +48 -12
  16. xspect/train.py +2 -1
  17. xspect/web.py +71 -13
  18. xspect/xspect-web/dist/assets/index-Ceo58xui.css +1 -0
  19. xspect/xspect-web/dist/assets/{index-CMG4V7fZ.js → index-Dt_UlbgE.js} +82 -77
  20. xspect/xspect-web/dist/index.html +2 -2
  21. xspect/xspect-web/src/App.tsx +4 -2
  22. xspect/xspect-web/src/api.tsx +23 -1
  23. xspect/xspect-web/src/components/filter-form.tsx +16 -3
  24. xspect/xspect-web/src/components/filtering-result.tsx +65 -0
  25. xspect/xspect-web/src/components/result.tsx +2 -2
  26. xspect/xspect-web/src/types.tsx +5 -0
  27. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/METADATA +1 -1
  28. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/RECORD +32 -31
  29. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/WHEEL +1 -1
  30. xspect/xspect-web/dist/assets/index-jIKg1HIy.css +0 -1
  31. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/entry_points.txt +0 -0
  32. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/licenses/LICENSE +0 -0
  33. {xspect-0.5.1.dist-info → xspect-0.5.3.dist-info}/top_level.txt +0 -0
xspect/models/result.py CHANGED
@@ -14,9 +14,22 @@ class ModelResult:
14
14
  hits: dict[str, dict[str, int]],
15
15
  num_kmers: dict[str, int],
16
16
  sparse_sampling_step: int = 1,
17
- prediction: str = None,
18
- input_source: str = None,
17
+ prediction: str | None = None,
18
+ input_source: str | None = None,
19
19
  ):
20
+ """
21
+ Initialize the ModelResult object.
22
+
23
+ Args:
24
+ model_slug (str): The slug of the model.
25
+ hits (dict[str, dict[str, int]]): A dictionary where keys are subsequence names
26
+ and values are dictionaries with labels as keys and hit counts as values.
27
+ num_kmers (dict[str, int]): A dictionary where keys are subsequence names
28
+ and values are the total number of k-mers for that subsequence.
29
+ sparse_sampling_step (int): The step size for sparse sampling, default is 1.
30
+ prediction (str | None): The prediction made by the model, default is None.
31
+ input_source (str | None): The source of the input data, default is None.
32
+ """
20
33
  if "total" in hits:
21
34
  raise ValueError(
22
35
  "'total' is a reserved key and cannot be used as a subsequence"
@@ -29,7 +42,16 @@ class ModelResult:
29
42
  self.input_source = input_source
30
43
 
31
44
  def get_scores(self) -> dict:
32
- """Return the scores of the model."""
45
+ """
46
+ Return the scores of the model.
47
+
48
+ The scores are calculated as the number of hits divided by the total number of k-mers
49
+ for each subsequence and label. The scores are rounded to two decimal places.
50
+
51
+ Returns:
52
+ dict: A dictionary where keys are subsequence names and values are dictionaries
53
+ with labels as keys and scores as values. Also includes a 'total' key for overall scores.
54
+ """
33
55
  scores = {
34
56
  subsequence: {
35
57
  label: round(hits / self.num_kmers[subsequence], 2)
@@ -50,20 +72,37 @@ class ModelResult:
50
72
  return scores
51
73
 
52
74
  def get_total_hits(self) -> dict[str, int]:
53
- """Return the total hits of the model."""
75
+ """
76
+ Return the total hits of the model.
77
+
78
+ The total hits are calculated by summing the hits for each label across all subsequences.
79
+
80
+ Returns:
81
+ dict: A dictionary where keys are labels and values are the total number of hits for that label.
82
+ """
54
83
  total_hits = {label: 0 for label in list(self.hits.values())[0]}
55
- for _, subseuqence_hits in self.hits.items():
56
- for label, hits in subseuqence_hits.items():
84
+ for _, subsequence_hits in self.hits.items():
85
+ for label, hits in subsequence_hits.items():
57
86
  total_hits[label] += hits
58
87
  return total_hits
59
88
 
60
89
  def get_filter_mask(self, label: str, filter_threshold: float) -> dict[str, bool]:
61
- """Return a mask for filtered subsequences.
90
+ """
91
+ Return a mask for filtered subsequences.
62
92
 
63
93
  The mask is a dictionary with subsequence names as keys and boolean values
64
94
  indicating whether the subsequence is above the filter threshold for the given label.
65
95
  A value of -1 for filter_threshold indicates that the subsequence with the maximum score
66
96
  for the given label should be returned.
97
+
98
+ Args:
99
+ label (str): The label for which to filter the subsequences.
100
+ filter_threshold (float): The threshold for filtering subsequences. Must be between 0 and 1,
101
+ or -1 to return the subsequence with the maximum score for the label.
102
+
103
+ Returns:
104
+ dict[str, bool]: A dictionary where keys are subsequence names and values are booleans
105
+ indicating whether the subsequence meets the filter criteria for the given label.
67
106
  """
68
107
  if filter_threshold < 0 and not filter_threshold == -1 or filter_threshold > 1:
69
108
  raise ValueError("The filter threshold must be between 0 and 1.")
@@ -84,7 +123,19 @@ class ModelResult:
84
123
  def get_filtered_subsequence_labels(
85
124
  self, label: str, filter_threshold: float = 0.7
86
125
  ) -> list[str]:
87
- """Return the labels of filtered subsequences."""
126
+ """
127
+ Return the labels of filtered subsequences.
128
+
129
+ This method filters subsequences based on the scores for a given label and a filter threshold.
130
+
131
+ Args:
132
+ label (str): The label for which to filter the subsequences.
133
+ filter_threshold (float): The threshold for filtering subsequences. Must be between 0 and 1,
134
+ or -1 to return the subsequence with the maximum score for the label.
135
+
136
+ Returns:
137
+ list[str]: A list of subsequence names that meet the filter criteria for the given label.
138
+ """
88
139
  return [
89
140
  subsequence
90
141
  for subsequence, mask in self.get_filter_mask(
@@ -94,7 +145,15 @@ class ModelResult:
94
145
  ]
95
146
 
96
147
  def to_dict(self) -> dict:
97
- """Return the result as a dictionary."""
148
+ """
149
+ Return the result as a dictionary.
150
+
151
+ This method converts the ModelResult object into a dictionary format suitable for serialization.
152
+
153
+ Returns:
154
+ dict: A dictionary representation of the ModelResult object, including model slug,
155
+ sparse sampling step, hits, scores, number of k-mers, input source, and prediction if available.
156
+ """
98
157
  res = {
99
158
  "model_slug": self.model_slug,
100
159
  "sparse_sampling_step": self.sparse_sampling_step,
@@ -110,6 +169,14 @@ class ModelResult:
110
169
  return res
111
170
 
112
171
  def save(self, path: Path) -> None:
113
- """Save the result as a JSON file."""
172
+ """
173
+ Save the result as a JSON file.
174
+
175
+ This method serializes the ModelResult object to a JSON file at the specified path.
176
+
177
+ Args:
178
+ path (Path): The path where the JSON file will be saved.
179
+ """
180
+ path.parent.mkdir(exist_ok=True, parents=True)
114
181
  with open(path, "w", encoding="utf-8") as f:
115
182
  f.write(dumps(self.to_dict(), indent=4))
xspect/ncbi.py CHANGED
@@ -27,26 +27,35 @@ class AssemblySource(Enum):
27
27
 
28
28
 
29
29
  class NCBIHandler:
30
- """This class uses the NCBI Datasets API to get the taxonomy tree of a given Taxon.
30
+ """
31
+ This class uses the NCBI Datasets API to get data about taxa and their assemblies.
31
32
 
32
- The taxonomy tree consists of only the next children to the parent taxon.
33
- The children are only of the next lower rank of the parent taxon.
33
+ It provides methods to get taxon IDs, species, names, accessions, and download assemblies.
34
+ It also enforces rate limiting to comply with NCBI's API usage policies.
34
35
  """
35
36
 
36
37
  def __init__(
37
38
  self,
38
39
  api_key: str | None = None,
39
40
  ):
40
- """Initialise the NCBI handler."""
41
+ """
42
+ Initialise the NCBI handler.
43
+
44
+ This method sets up the base URL for the NCBI Datasets API and initializes the rate limiting parameters.
45
+
46
+ Args:
47
+ api_key (str | None): The NCBI API key. If None, the handler will use the public API without an API key.
48
+ """
41
49
  self.api_key = api_key
42
50
  self.base_url = "https://api.ncbi.nlm.nih.gov/datasets/v2"
43
- self.last_request_time = 0
51
+ self.last_request_time = 0.0
44
52
  self.min_interval = (
45
53
  1 / 10 if api_key else 1 / 5
46
54
  ) # NCBI allows 10 requests per second with if an API key, otherwise 5 requests per second
47
55
 
48
- def _enforce_rate_limit(self):
49
- """Enforce rate limiting for the NCBI Datasets API.
56
+ def _enforce_rate_limit(self) -> None:
57
+ """
58
+ Enforce rate limiting for the NCBI Datasets API.
50
59
 
51
60
  This method ensures that the requests to the API are limited to 5 requests per second
52
61
  without an API key and 10 requests per second with an API key.
@@ -59,7 +68,11 @@ class NCBIHandler:
59
68
  self.last_request_time = now
60
69
 
61
70
  def _make_request(self, endpoint: str, timeout: int = 15) -> dict:
62
- """Make a request to the NCBI Datasets API.
71
+ """
72
+ Make a request to the NCBI Datasets API.
73
+
74
+ This method constructs the full URL for the API endpoint, adds the necessary headers (including the API key if provided),
75
+ and makes a GET request to the API. It also enforces rate limiting before making the request.
63
76
 
64
77
  Args:
65
78
  endpoint (str): The endpoint to make the request to.
@@ -208,6 +221,7 @@ class NCBIHandler:
208
221
  """
209
222
  endpoint = (
210
223
  f"/genome/taxon/{taxon_id}/dataset_report?"
224
+ f"filters.tax_exact_match=false&"
211
225
  f"filters.assembly_source={assembly_source.value}&"
212
226
  f"filters.exclude_atypical={exclude_atypical}&"
213
227
  f"filters.exclude_paired_reports={exclude_paired_reports}&"
@@ -215,9 +229,9 @@ class NCBIHandler:
215
229
  f"page_size={count * 2}&" # to avoid having less than count if n50 or ANI is not met
216
230
  )
217
231
  endpoint += (
218
- "&filters.reference_only=true"
232
+ "filters.reference_only=true&"
219
233
  if assembly_level == AssemblyLevel.REFERENCE
220
- else f"&filters.assembly_level={assembly_level.value}"
234
+ else f"filters.assembly_level={assembly_level.value}"
221
235
  )
222
236
 
223
237
  response = self._make_request(endpoint)
@@ -239,7 +253,20 @@ class NCBIHandler:
239
253
  def get_highest_quality_accessions(
240
254
  self, taxon_id: int, assembly_source: AssemblySource, count: int
241
255
  ) -> list[str]:
242
- """Get the highest quality accessions for a given taxon id (based on the assembly level)."""
256
+ """
257
+ Get the highest quality accessions for a given taxon id (based on the assembly level).
258
+
259
+ This function iterates through the assembly levels in order of quality and retrieves accessions
260
+ until the specified count is reached. It ensures that the accessions are unique and sorted by quality.
261
+
262
+ Args:
263
+ taxon_id (int): The taxon id to get the accessions for.
264
+ assembly_source (AssemblySource): The assembly source to get the accessions for.
265
+ count (int): The number of accessions to get.
266
+
267
+ Returns:
268
+ list[str]: A list containing the highest quality accessions.
269
+ """
243
270
  accessions = []
244
271
  for assembly_level in list(AssemblyLevel):
245
272
  accessions += self.get_accessions(
@@ -253,7 +280,16 @@ class NCBIHandler:
253
280
  return list(set(accessions))[:count] # Remove duplicates and limit to count
254
281
 
255
282
  def download_assemblies(self, accessions: list[str], output_dir: Path) -> None:
256
- """Download assemblies for a list of accessions."""
283
+ """
284
+ Download assemblies for a list of accessions.
285
+
286
+ This function makes a request to the NCBI Datasets API to download the assemblies for the given accessions.
287
+ It saves the downloaded assemblies as a zip file in the specified output directory.
288
+
289
+ Args:
290
+ accessions (list[str]): A list of accessions to download.
291
+ output_dir (Path): The directory where the downloaded assemblies will be saved.
292
+ """
257
293
  endpoint = f"/genome/accession/{','.join(accessions)}/download?include_annotation_type=GENOME_FASTA"
258
294
 
259
295
  self._enforce_rate_limit()
xspect/train.py CHANGED
@@ -187,7 +187,8 @@ def train_from_ncbi(
187
187
  author_email: str | None = None,
188
188
  ncbi_api_key: str | None = None,
189
189
  ):
190
- """Train a model using NCBI assembly data for a given genus.
190
+ """
191
+ Train a model using NCBI assembly data for a given genus.
191
192
 
192
193
  This function trains a probabilistic filter model using the assembly data from NCBI.
193
194
  The training data is downloaded and processed, and the model is saved to the
xspect/web.py CHANGED
@@ -5,7 +5,7 @@ import json
5
5
  from shutil import copyfileobj
6
6
  import importlib.resources as pkg_resources
7
7
  from fastapi import APIRouter, FastAPI, HTTPException, UploadFile, BackgroundTasks
8
- from fastapi.responses import RedirectResponse
8
+ from fastapi.responses import FileResponse, RedirectResponse
9
9
  from xspect.definitions import get_xspect_runs_path, get_xspect_upload_path
10
10
  from xspect.download_models import download_test_models
11
11
  import xspect.model_management as mm
@@ -31,7 +31,9 @@ def root():
31
31
  @router.get("/download-filters")
32
32
  def download_filters():
33
33
  """Download filters."""
34
- download_test_models("http://assets.adrianromberg.com/xspect-models.zip")
34
+ download_test_models(
35
+ "https://assets.adrianromberg.com/science/xspect-models-07-08-2025.zip"
36
+ )
35
37
 
36
38
 
37
39
  @router.get("/classification-result")
@@ -85,36 +87,92 @@ def classify_post(
85
87
  )
86
88
 
87
89
 
88
- router.post("/filter")
89
-
90
-
90
+ @router.post("/filter")
91
91
  def filter_post(
92
92
  filter_type: str,
93
- model: str,
93
+ genus: str,
94
94
  input_file: str,
95
95
  threshold: float,
96
- filter_species: str = None,
96
+ background_tasks: BackgroundTasks,
97
+ filter_species: str | None = None,
98
+ step: int = 1,
97
99
  ):
98
100
  """Filter sequences."""
99
101
  input_path = get_xspect_upload_path() / input_file
100
- output_path = get_xspect_upload_path() / f"filtered_{input_file}"
102
+
103
+ uuid = str(uuid4())
104
+ filter_output_path = get_xspect_runs_path() / f"filtered_{uuid}.fasta"
105
+ classification_output_path = get_xspect_runs_path() / f"result_{uuid}.json"
101
106
 
102
107
  if not input_path.exists():
103
108
  raise FileNotFoundError(f"File {input_path} does not exist.")
104
109
 
105
110
  if filter_type == "Genus":
106
- filter_sequences.filter_genus(model, input_path, output_path, threshold)
107
- return {"message": "Genus Filtering started."}
111
+ background_tasks.add_task(
112
+ filter_sequences.filter_genus,
113
+ genus,
114
+ input_path,
115
+ filter_output_path,
116
+ threshold,
117
+ classification_output_path,
118
+ step,
119
+ )
120
+ return {"message": "Genus filtering started.", "uuid": uuid}
108
121
 
109
122
  elif filter_type == "Species":
110
- filter_sequences.filter_species(
111
- model, filter_species, input_path, output_path, threshold
123
+ if not filter_species:
124
+ raise ValueError("filter_species must be provided for species filtering.")
125
+ background_tasks.add_task(
126
+ filter_sequences.filter_species,
127
+ genus,
128
+ filter_species,
129
+ input_path,
130
+ filter_output_path,
131
+ threshold,
132
+ classification_output_path,
133
+ step,
112
134
  )
113
- return {"message": "Species Filtering started."}
135
+ return {"message": "Species filtering started.", "uuid": uuid}
114
136
 
115
137
  raise NotImplementedError(f"Filter type {filter_type} is not implemented.")
116
138
 
117
139
 
140
+ @router.get("/filtering-result")
141
+ def get_filtering_result(uuid: str):
142
+ """Get filtering result."""
143
+ result_path = get_xspect_runs_path() / f"result_{uuid}.json"
144
+ filtered_path = get_xspect_runs_path() / f"filtered_{uuid}.fasta"
145
+ if not result_path.exists():
146
+ raise HTTPException(
147
+ status_code=404, detail="No result found for the specified uuid."
148
+ )
149
+ if not filtered_path.exists():
150
+ return {
151
+ "message": "Filtering completed, but no sequences met the criteria.",
152
+ "uuid": uuid,
153
+ }
154
+ return {
155
+ "message": "Filtering completed successfully.",
156
+ "uuid": uuid,
157
+ }
158
+
159
+
160
+ @router.get("/download-filtered")
161
+ def download_filtered(uuid: str):
162
+ """Download filtered sequences."""
163
+ filtered_path = get_xspect_runs_path() / f"filtered_{uuid}.fasta"
164
+ if not filtered_path.exists():
165
+ raise HTTPException(
166
+ status_code=404,
167
+ detail="No filtered sequences found for the specified uuid.",
168
+ )
169
+ return FileResponse(
170
+ filtered_path,
171
+ media_type="application/octet-stream",
172
+ filename=filtered_path.name,
173
+ )
174
+
175
+
118
176
  @router.post("/train")
119
177
  def train(genus: str, background_tasks: BackgroundTasks, svm_steps: int = 1):
120
178
  """Train NCBI model."""
@@ -0,0 +1 @@
1
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285.885);--sidebar-foreground:oklch(.985 0 0);--sidebar-primary:oklch(.546 .245 262.881);--sidebar-primary-foreground:oklch(.379 .146 265.522);--sidebar-accent:oklch(.274 .006 286.033);--sidebar-accent-foreground:oklch(.985 0 0);--sidebar-border:oklch(1 0 0/10%);--sidebar-ring:oklch(.488 .243 264.376)}@property --tw-translate-x{syntax:"*";inherits:false;initial-value:0}@property --tw-translate-y{syntax:"*";inherits:false;initial-value:0}@property --tw-translate-z{syntax:"*";inherits:false;initial-value:0}@property --tw-rotate-x{syntax:"*";inherits:false}@property --tw-rotate-y{syntax:"*";inherits:false}@property --tw-rotate-z{syntax:"*";inherits:false}@property --tw-skew-x{syntax:"*";inherits:false}@property --tw-skew-y{syntax:"*";inherits:false}@property --tw-space-y-reverse{syntax:"*";inherits:false;initial-value:0}@property --tw-space-x-reverse{syntax:"*";inherits:false;initial-value:0}@property --tw-border-style{syntax:"*";inherits:false;initial-value:solid}@property --tw-leading{syntax:"*";inherits:false}@property --tw-font-weight{syntax:"*";inherits:false}@property --tw-tracking{syntax:"*";inherits:false}@property --tw-ordinal{syntax:"*";inherits:false}@property --tw-slashed-zero{syntax:"*";inherits:false}@property --tw-numeric-figure{syntax:"*";inherits:false}@property --tw-numeric-spacing{syntax:"*";inherits:false}@property --tw-numeric-fraction{syntax:"*";inherits:false}@property --tw-shadow{syntax:"*";inherits:false;initial-value:0 0 #0000}@property --tw-shadow-color{syntax:"*";inherits:false}@property --tw-shadow-alpha{syntax:"<percentage>";inherits:false;initial-value:100%}@property --tw-inset-shadow{syntax:"*";inherits:false;initial-value:0 0 #0000}@property --tw-inset-shadow-color{syntax:"*";inherits:false}@property --tw-inset-shadow-alpha{syntax:"<percentage>";inherits:false;initial-value:100%}@property --tw-ring-color{syntax:"*";inherits:false}@property --tw-ring-shadow{syntax:"*";inherits:false;initial-value:0 0 #0000}@property --tw-inset-ring-color{syntax:"*";inherits:false}@property --tw-inset-ring-shadow{syntax:"*";inherits:false;initial-value:0 0 #0000}@property --tw-ring-inset{syntax:"*";inherits:false}@property --tw-ring-offset-width{syntax:"<length>";inherits:false;initial-value:0}@property --tw-ring-offset-color{syntax:"*";inherits:false;initial-value:#fff}@property --tw-ring-offset-shadow{syntax:"*";inherits:false;initial-value:0 0 #0000}@property --tw-outline-style{syntax:"*";inherits:false;initial-value:solid}@property --tw-blur{syntax:"*";inherits:false}@property --tw-brightness{syntax:"*";inherits:false}@property --tw-contrast{syntax:"*";inherits:false}@property --tw-grayscale{syntax:"*";inherits:false}@property --tw-hue-rotate{syntax:"*";inherits:false}@property --tw-invert{syntax:"*";inherits:false}@property --tw-opacity{syntax:"*";inherits:false}@property --tw-saturate{syntax:"*";inherits:false}@property --tw-sepia{syntax:"*";inherits:false}@property --tw-drop-shadow{syntax:"*";inherits:false}@property --tw-drop-shadow-color{syntax:"*";inherits:false}@property --tw-drop-shadow-alpha{syntax:"<percentage>";inherits:false;initial-value:100%}@property --tw-drop-shadow-size{syntax:"*";inherits:false}@property --tw-duration{syntax:"*";inherits:false}@property --tw-ease{syntax:"*";inherits:false}@keyframes spin{to{transform:rotate(360deg)}}@keyframes enter{0%{opacity:var(--tw-enter-opacity,1);transform:translate3d(var(--tw-enter-translate-x,0),var(--tw-enter-translate-y,0),0)scale3d(var(--tw-enter-scale,1),var(--tw-enter-scale,1),var(--tw-enter-scale,1))rotate(var(--tw-enter-rotate,0))}}@keyframes exit{to{opacity:var(--tw-exit-opacity,1);transform:translate3d(var(--tw-exit-translate-x,0),var(--tw-exit-translate-y,0),0)scale3d(var(--tw-exit-scale,1),var(--tw-exit-scale,1),var(--tw-exit-scale,1))rotate(var(--tw-exit-rotate,0))}}@keyframes accordion-down{0%{height:0}to{height:var(--radix-accordion-content-height,var(--bits-accordion-content-height,auto))}}@keyframes accordion-up{0%{height:var(--radix-accordion-content-height,var(--bits-accordion-content-height,auto))}to{height:0}}