some fixes

yoshida-lab · Mar 14, 2021 · 8af93eb · 8af93eb
1 parent 75c6921
commit 8af93eb
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Showing 4 changed files with 13 additions and 19 deletions.
diff --git a/.github/workflows/deploy.yml → .github/workflows/deploy_docker.yml b/.github/workflows/deploy.yml → .github/workflows/deploy_docker.yml
@@ -6,7 +6,7 @@ on:
       - v*
 
 env:
-  MPLBACKEN: 'Agg'
+  MPLBACKEN: "Agg"
 
 jobs:
   test_ubuntu:
@@ -16,7 +16,7 @@ jobs:
       max-parallel: 4
       matrix:
         python-version: [3.7]
-        os: ['ubuntu-18.04']
+        os: ["ubuntu-18.04"]
 
     steps:
       - uses: actions/checkout@v2

diff --git a/tests/inverse/test_iqspr.py b/tests/inverse/test_iqspr.py
@@ -3,17 +3,17 @@
 #  license that can be found in the LICENSE file.
 
 import types
+from copy import deepcopy
 from pathlib import Path
 
 import numpy as np
 import pandas as pd
 import pytest
-from copy import deepcopy
 from sklearn.linear_model import BayesianRidge
 
 from xenonpy.descriptor import ECFP, RDKitFP
-from xenonpy.inverse.iqspr import GaussianLogLikelihood, NGram, IQSPR, IQSPR4DF, GetProbError, MolConvertError
 from xenonpy.inverse.base import BaseLogLikelihoodSet
+from xenonpy.inverse.iqspr import (IQSPR, IQSPR4DF, GaussianLogLikelihood, GetProbError, MolConvertError, NGram)
 
 
 @pytest.fixture(scope='module')
@@ -51,14 +51,7 @@ def __init__(self):
     ngram.fit(X[0:20], train_order=5)
     iqspr = IQSPR(estimator=bre, modifier=ngram)
     # prepare test data
-    yield dict(ecfp=ecfp,
-               rdkitfp=rdkitfp,
-               bre=bre,
-               bre2=bre2,
-               like_mdl=like_mdl,
-               ngram=ngram,
-               iqspr=iqspr,
-               pg=(X, y))
+    yield dict(ecfp=ecfp, rdkitfp=rdkitfp, bre=bre, bre2=bre2, like_mdl=like_mdl, ngram=ngram, iqspr=iqspr, pg=(X, y))
 
     print('test over')
 

diff --git a/tests/mdl/test_mdl.py b/tests/mdl/test_mdl.py
@@ -2,7 +2,6 @@
 #  Use of this source code is governed by a BSD-style
 #  license that can be found in the LICENSE file.
 
-
 from json import JSONDecodeError
 from pathlib import Path
 from shutil import rmtree
@@ -56,7 +55,9 @@ def test_pull_1(mdl):
 
 
 def test_return_nothing(mdl, monkeypatch):
+
     class Request_Dummy(object):
+
         def __init__(self, **_):
             self.status_code = 999
 

diff --git a/xenonpy/mdl/base.py b/xenonpy/mdl/base.py
@@ -18,8 +18,7 @@
 class BaseQuery(BaseEstimator, metaclass=TimedMetaClass):
     queryable = None
 
-    def __init__(self, variables, *, api_key: str = 'anonymous.user.key',
-                 endpoint: str = 'http://xenon.ism.ac.jp/api'):
+    def __init__(self, variables, *, api_key: str = 'anonymous.user.key', endpoint: str = 'http://xenon.ism.ac.jp/api'):
         if self.queryable is None:
             raise RuntimeError('Query class must give a queryable field in list of string')
 
@@ -75,8 +74,10 @@ def __call__(self, *querying_vars, file=None, return_json=None):
         if file is None:
             ret = requests.post(url=self._endpoint,
                                 data=payload,
-                                headers={"content-type": "application/json",
-                                         'api_key': self._api_key})
+                                headers={
+                                    "content-type": "application/json",
+                                    'api_key': self._api_key
+                                })
         else:
             file = Path(file).resolve()
             file = make_archive(str(file), 'gztar', str(file))
@@ -99,8 +100,7 @@ def __call__(self, *querying_vars, file=None, return_json=None):
             except json.JSONDecodeError:
                 message = "Server did not responce."
 
-            raise HTTPError('status_code: %s, %s' %
-                            (ret.status_code, message))
+            raise HTTPError('status_code: %s, %s' % (ret.status_code, message))
         ret = ret.json()
         if 'errors' in ret:
             raise ValueError(ret['errors'][0]['message'])