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# -*- coding: utf-8 -*-
"""
test_search
~~~~~~~~~~~
Test the search wrapper.
"""
from __future__ import print_function
from __future__ import unicode_literals
from __future__ import division
import logging
import os
import pytest
from chemspipy import ChemSpider, errors, ASCENDING, DESCENDING, CSID, REFERENCE_COUNT, MOLECULAR_WEIGHT
logging.basicConfig(level=logging.WARN, format='%(levelname)s:%(name)s:(%(threadName)-10s):%(message)s')
logging.getLogger('chemspipy').setLevel(logging.DEBUG)
# API key is retrieved from environment variables
CHEMSPIDER_API_KEY = os.environ['CHEMSPIDER_API_KEY']
cs = ChemSpider(CHEMSPIDER_API_KEY)
def test_search_smiles():
"""Test SMILES input to search."""
results = cs.search('O=C(OCC)C')
assert results.ready() is False
results.wait()
assert results.ready() is True
assert results.success() is True
assert results.message == 'Found by conversion query string to chemical structure (full match)'
assert results[0].csid == 8525
assert results.duration.total_seconds() > 0
def test_search_csid():
"""Test ChemSpider ID input to search."""
results = cs.search(8525)
assert results.message == 'Found by CSID'
assert len(results) == 1
assert repr(results) == 'Results([Compound(8525)])'
assert results[0].csid == 8525
def test_search_name():
"""Test name input to search."""
results = cs.search('propanol')
assert results.message == 'Found by approved synonym'
assert results[0].csid == 1004
def test_search_iter():
"""Test iteration of search results."""
for result in cs.search('glucose'):
assert isinstance(result.csid, int)
def test_search_ordered_csid():
"""Test search results ordered by CSID."""
results = cs.search('glucose', order=CSID)
assert list(results) == sorted(results, key=lambda x: x.csid)
def test_search_ordered_csid_descending():
"""Test search results ordered by CSID and direction descending."""
results = cs.search('glucose', order=CSID, direction=DESCENDING)
assert list(results) == sorted(results, key=lambda x: x.csid, reverse=True)
def test_search_ordered_ref_descending():
"""Test search results ordered by CSID and direction descending."""
results = cs.search('glucose', order=REFERENCE_COUNT, direction=DESCENDING)
assert [result.csid for result in results]
def test_search_ordered_weight_ascending():
"""Test search results ordered by CSID and direction descending."""
results = cs.search('P', order=MOLECULAR_WEIGHT, direction=ASCENDING)
assert list(results) == sorted(results, key=lambda x: x.molecular_weight)
def test_search_no_results():
"""Test name input to search."""
results = cs.search('aergherguyaelrgiaubrfawyef')
assert results.message == 'No results found'
assert results.ready() is True
assert results.success() is True
assert len(results) == 0
def test_too_high_index():
"""Test IndexError is raised for a too high index."""
with pytest.raises(IndexError):
result = cs.search('glucose')[7843]
def test_search_failed():
"""Test ChemSpiPyServerError is raised for an invalid SMILES."""
results = cs.search('O=C(OCC)C*')
results.wait()
assert isinstance(results.exception, errors.ChemSpiPyBadRequestError)
assert results.status == 'Failed'
assert repr(results) == 'Results(Failed)'
assert results.ready() is True
assert results.success() is False
assert results.count == 0
assert results.duration.total_seconds() > 0
def test_search_exception():
"""Test ChemSpiPyServerError is raised for an invalid SMILES."""
with pytest.raises(errors.ChemSpiPyBadRequestError):
results = cs.search('O=C(OCC)C*', raise_errors=True)
results.wait()
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