Merge pull request #43 from 3D-e-Chem/json-error-42

Json error 42

CHANGELOG.md

@@ -5,9 +5,16 @@ Formatted as described on http://keepachangelog.com/.
 
 ## Unreleased
 
-### Fixes
+## [2.2.0] - 2017-02-23
+
+### Changed
+
+- Canned methods can now raise exception with ids which could not be found and data for ids which could
+
+### Fixed
 
 - Fetch fragment with no molblock throws error (#41)
+- Not found response of web service should be JSON (#42)
 
 ## [2.1.0] - 2017-01-17
 

appveyor.yml

@@ -14,7 +14,8 @@ install:
 build_script:
 - cmd: pip install -r requirements.txt
 test_script:
-- cmd: pytest  --ignore .\tests\test_frozen.py --ignore .\tests\test_script_dive.py --junitxml=junit-results.xml
+# TODO dont exclude files
+- cmd: pytest  --ignore .\tests\test_frozen.py --ignore .\tests\script\test_dive.py --junitxml=junit-results.xml
 on_finish:
 - ps: >-
     $url = "https://ci.appveyor.com/api/testresults/junit/$($env:APPVEYOR_JOB_ID)"

kripodb/canned.py

@@ -18,11 +18,27 @@
 
 from __future__ import absolute_import
 
+import numpy as np
 import pandas as pd
+from requests import HTTPError
 
 from .db import FragmentsDb
 from .pairs import similar, open_similarity_matrix
-from .webservice.client import WebserviceClient
+from .webservice.client import WebserviceClient, IncompleteFragments
+
+
+class IncompleteHits(Exception):
+    def __init__(self, absent_identifiers, hits):
+        """List of hits and list of identifiers for which no information could be found
+
+        Args:
+            absent_identifiers (List[str]): List of identifiers for which no information could be found
+            hits (pandas.DataFrame): Data frame with query_fragment_id, hit_frag_id and score columns
+        """
+        message = 'Some query fragment identifiers could not be found'
+        super(IncompleteHits, self).__init__(message)
+        self.absent_identifiers = absent_identifiers
+        self.hits = hits
 
 
 def similarities(queries, similarity_matrix_filename_or_url, cutoff, limit=1000):
@@ -54,26 +70,48 @@ def similarities(queries, similarity_matrix_filename_or_url, cutoff, limit=1000)
 
     Returns:
         pandas.DataFrame: Data frame with query_fragment_id, hit_frag_id and score columns
+
+    Raises:
+        IncompleteHits: When one or more of the identifiers could not be found.
     """
     hits = []
+    absent_identifiers = []
     if similarity_matrix_filename_or_url.startswith('http'):
         client = WebserviceClient(similarity_matrix_filename_or_url)
         for query in queries:
-            qhits = client.similar_fragments(query, cutoff, limit)
-            hits.extend(qhits)
+            try:
+                qhits = client.similar_fragments(query, cutoff, limit)
+                hits.extend(qhits)
+            except HTTPError as e:
+                if e.response.status_code == 404:
+                    absent_identifiers.append(query)
     else:
         similarity_matrix = open_similarity_matrix(similarity_matrix_filename_or_url)
         for query in queries:
-            for query_id, hit_id, score in similar(query, similarity_matrix, cutoff, limit):
-                hit = {'query_frag_id': query_id,
-                       'hit_frag_id': hit_id,
-                       'score': score,
-                       }
-                hits.append(hit)
+            try:
+                for query_id, hit_id, score in similar(query, similarity_matrix, cutoff, limit):
+                    hit = {'query_frag_id': query_id,
+                           'hit_frag_id': hit_id,
+                           'score': score,
+                           }
+                    hits.append(hit)
+            except KeyError:
+                absent_identifiers.append(query)
 
         similarity_matrix.close()
 
-    return pd.DataFrame(hits)
+    if absent_identifiers:
+        if len(hits) > 0:
+            df = pd.DataFrame(hits, columns=['query_frag_id', 'hit_frag_id', 'score'])
+        else:
+            # empty hits array will give dataframe without columns
+            df = pd.DataFrame({'query_frag_id': pd.Series(dtype=str),
+                               'hit_frag_id': pd.Series(dtype=str),
+                               'score': pd.Series(dtype=np.double)
+                               }, columns=['query_frag_id', 'hit_frag_id', 'score'])
+        raise IncompleteHits(absent_identifiers, df)
+
+    return pd.DataFrame(hits, columns=['query_frag_id', 'hit_frag_id', 'score'])
 
 
 def fragments_by_pdb_codes(pdb_codes, fragments_db_filename_or_url, prefix=''):
@@ -104,16 +142,32 @@ def fragments_by_pdb_codes(pdb_codes, fragments_db_filename_or_url, prefix=''):
 
     Returns:
         pandas.DataFrame: Data frame with fragment information
+
+    Raises:
+        IncompleteFragments: When one or more of the identifiers could not be found.
     """
     if fragments_db_filename_or_url.startswith('http'):
         client = WebserviceClient(fragments_db_filename_or_url)
-        fragments = client.fragments_by_pdb_codes(pdb_codes)
+        try:
+            fragments = client.fragments_by_pdb_codes(pdb_codes)
+        except IncompleteFragments as e:
+            df = pd.DataFrame(e.fragments)
+            df.rename(columns=lambda x: prefix + x, inplace=True)
+            raise IncompleteFragments(e.absent_identifiers, df)
     else:
         fragmentsdb = FragmentsDb(fragments_db_filename_or_url)
         fragments = []
+        absent_identifiers = []
         for pdb_code in pdb_codes:
-            for fragment in fragmentsdb.by_pdb_code(pdb_code):
-                fragments.append(fragment)
+            try:
+                for fragment in fragmentsdb.by_pdb_code(pdb_code):
+                    fragments.append(fragment)
+            except LookupError as e:
+                absent_identifiers.append(pdb_code)
+        if absent_identifiers:
+            df = pd.DataFrame(fragments)
+            df.rename(columns=lambda x: prefix + x, inplace=True)
+            raise IncompleteFragments(absent_identifiers, df)
 
     df = pd.DataFrame(fragments)
     df.rename(columns=lambda x: prefix + x, inplace=True)
@@ -146,13 +200,31 @@ def fragments_by_id(fragment_ids, fragments_db_filename_or_url, prefix=''):
 
     Returns:
         pandas.DataFrame: Data frame with fragment information
+
+    Raises:
+        IncompleteFragments: When one or more of the identifiers could not be found.
     """
     if fragments_db_filename_or_url.startswith('http'):
         client = WebserviceClient(fragments_db_filename_or_url)
-        fragments = client.fragments_by_id(fragment_ids)
+        try:
+            fragments = client.fragments_by_id(fragment_ids)
+        except IncompleteFragments as e:
+            df = pd.DataFrame(e.fragments)
+            df.rename(columns=lambda x: prefix + x, inplace=True)
+            raise IncompleteFragments(e.absent_identifiers, df)
     else:
         fragmentsdb = FragmentsDb(fragments_db_filename_or_url)
-        fragments = [fragmentsdb[frag_id] for frag_id in fragment_ids]
+        fragments = []
+        absent_identifiers = []
+        for frag_id in fragment_ids:
+            try:
+                fragments.append(fragmentsdb[frag_id])
+            except KeyError:
+                absent_identifiers.append(frag_id)
+        if absent_identifiers:
+            df = pd.DataFrame(fragments)
+            df.rename(columns=lambda x: prefix + x, inplace=True)
+            raise IncompleteFragments(absent_identifiers, df)
 
     df = pd.DataFrame(fragments)
     df.rename(columns=lambda x: prefix + x, inplace=True)

kripodb/version.py

@@ -12,5 +12,5 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-__version_info__ = ('2', '1', '0')
+__version_info__ = ('2', '2', '0')
 __version__ = '.'.join(__version_info__)

kripodb/webservice/client.py

@@ -15,6 +15,22 @@
 from __future__ import absolute_import
 import requests
 from rdkit.Chem.AllChem import MolFromMolBlock
+from requests import HTTPError
+
+
+class IncompleteFragments(Exception):
+
+    def __init__(self, absent_identifiers, fragments):
+        """List of fragments and list of identifiers for which no information could be found
+
+        Args:
+            absent_identifiers (List[str]): List of identifiers for which no information could be found
+            fragments (List[dict]): List of fragment information that could be retrieved
+        """
+        message = 'Some identifiers could not be found'
+        super(IncompleteFragments, self).__init__(message)
+        self.absent_identifiers = absent_identifiers
+        self.fragments = fragments
 
 
 class WebserviceClient(object):
@@ -41,6 +57,9 @@ def similar_fragments(self, fragment_id, cutoff, limit=1000):
 
         Returns:
             list[dict]: Query fragment identifier, hit fragment identifier and similarity score
+
+        Raises:
+            request.HTTPError: When fragment_id could not be found
         """
         url = self.base_url + '/fragments/{fragment_id}/similar'.format(fragment_id=fragment_id)
         params = {'cutoff': cutoff, 'limit': limit}
@@ -74,24 +93,36 @@ def fragments_by_id(self, fragment_ids, chunk_size=100):
             list[dict]: List of fragment information
 
         Raises:
-            requests.HTTPError: When one of the identifiers could not be found.
+            IncompleteFragments: When one or more of the identifiers could not be found.
         """
         return self._fetch_chunked_fragments('fragment_ids', fragment_ids, chunk_size)
 
     def _fetch_chunked_fragments(self, idtype, ids, chunk_size):
         fragments = []
+        absent_identifiers = []
         for start in range(0, len(ids), chunk_size):
             stop = chunk_size + start
-            fragments += self._fetch_fragments(idtype, ids[start:stop])
+            (chunk_fragments, chunk_absent_identifiers) = self._fetch_fragments(idtype, ids[start:stop])
+            fragments += chunk_fragments
+            absent_identifiers += chunk_absent_identifiers
+        if chunk_absent_identifiers:
+            raise IncompleteFragments(absent_identifiers, fragments)
         return fragments
 
     def _fetch_fragments(self, idtype, ids):
         url = self.base_url + '/fragments?{idtype}={ids}'.format(idtype=idtype, ids=','.join(ids))
-        response = requests.get(url)
-        response.raise_for_status()
-        fragments = response.json()
+        absent_identifiers = []
+        try:
+            response = requests.get(url)
+            response.raise_for_status()
+            fragments = response.json()
+        except HTTPError as e:
+            if e.response.status_code == 404:
+                body = e.response.json()
+                fragments = body['fragments']
+                absent_identifiers = body['absent_identifiers']
         # Convert molblock string to RDKit Mol object
         for fragment in fragments:
             if fragment['mol'] is not None:
                 fragment['mol'] = MolFromMolBlock(fragment['mol'])
-        return fragments
+        return fragments, absent_identifiers

kripodb/webservice/server.py

@@ -14,7 +14,6 @@
 """Kripo datafiles wrapped in a webservice"""
 from __future__ import absolute_import
 
-from kripodb.db import FragmentsDb
 from pkg_resources import resource_filename
 import logging
 
@@ -24,11 +23,12 @@
 from six.moves.urllib_parse import urlparse
 
 import connexion
-from flask import current_app, abort
+from flask import current_app
 from flask.json import JSONEncoder
 
-from ..version import __version__
+from ..db import FragmentsDb
 from ..pairs import open_similarity_matrix
+from ..version import __version__
 
 LOGGER = logging.getLogger(__name__)
 
@@ -73,10 +73,17 @@ def get_similar_fragments(fragment_id, cutoff, limit):
         for hit_id, score in raw_hits:
             hits.append({'query_frag_id': query_id, 'hit_frag_id': hit_id, 'score': score})
     except LookupError:
-        abort(404, 'Fragment with identifier \'{0}\' not found'.format(fragment_id))
+        return fragment_not_found(fragment_id)
     return hits
 
 
+def fragment_not_found(fragment_id):
+    title = 'Not Found'
+    description = 'Fragment with identifier \'{0}\' not found'.format(fragment_id)
+    ext = {'identifier': fragment_id}
+    return connexion.problem(404, title, description, ext=ext)
+
+
 def get_fragments(fragment_ids=None, pdb_codes=None):
     """Retrieve fragments based on their identifier or PDB code.
 
@@ -93,20 +100,34 @@ def get_fragments(fragment_ids=None, pdb_codes=None):
     fragments_db_filename = current_app.config['db_fn']
     with FragmentsDb(fragments_db_filename) as fragmentsdb:
         fragments = []
+        missing_ids = []
         if fragment_ids:
             for frag_id in fragment_ids:
                 try:
                     fragments.append(fragmentsdb[frag_id])
                 except LookupError:
-                    abort(404, 'Fragment with identifier \'{0}\' not found'.format(frag_id))
+                    missing_ids.append(frag_id)
+
         if pdb_codes:
             for pdb_code in pdb_codes:
                 try:
                     for fragment in fragmentsdb.by_pdb_code(pdb_code):
                         fragments.append(fragment)
                 except LookupError:
-                    abort(404, 'Fragments with PDB code \'{0}\' not found'.format(pdb_code))
+                    missing_ids.append(pdb_code)
         # TODO if fragment_ids and pdb_codes are both None then return paged list of all fragments
+        if missing_ids:
+            title = 'Not found'
+            label = 'identifiers'
+            if pdb_codes:
+                label = 'PDB codes'
+            description = 'Fragments with {1} \'{0}\' not found'.format(','.join(missing_ids), label)
+            # connexion.problem is using json.dumps instead of flask custom json encoder, so performing convert myself
+            # TODO remove mol2string conversion when https://github.com/zalando/connexion/issues/266 is fixed
+            for fragment in fragments:
+                fragment['mol'] = MolToMolBlock(fragment['mol'])
+            ext = {'absent_identifiers': missing_ids, 'fragments': fragments}
+            return connexion.problem(404, title, description, ext=ext)
         return fragments
 
 
@@ -133,11 +154,10 @@ def get_fragment_svg(fragment_id, width, height):
     with FragmentsDb(fragments_db_filename) as fragmentsdb:
         try:
             fragment = fragmentsdb[fragment_id]
-            LOGGER.warning([fragment_id, width, height])
             mol = fragment['mol']
             return mol2svg(mol, width, height)
         except LookupError:
-            abort(404, 'Fragment with identifier \'{0}\' not found'.format(fragment_id))
+            return fragment_not_found(fragment_id)
 
 
 def get_version():
@@ -162,11 +182,14 @@ def wsgi_app(sim_matrix, frags_db_fn, external_url='http://localhost:8084/kripo'
     """
     app = connexion.App(__name__)
     url = urlparse(external_url)
-    swagger_file = resource_filename(__name__, 'swagger.json')
-    app.add_api(swagger_file, base_path=url.path, arguments={'hostport': url.netloc, 'scheme': url.scheme})
+    swagger_file = resource_filename(__name__, 'swagger.yaml')
     app.app.json_encoder = KripodbJSONEncoder
     app.app.config['matrix'] = sim_matrix
     app.app.config['db_fn'] = frags_db_fn
+    arguments = {'hostport': url.netloc, 'scheme': url.scheme, 'version': __version__}
+    # Keep validate_responses turned off, because of conflict with connexion.problem
+    # see https://github.com/zalando/connexion/issues/266
+    app.add_api(swagger_file, base_path=url.path, arguments=arguments)
     return app