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@@ -1,4 +1,4 @@
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            # !/usr/bin/env python
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# !/usr/bin/env python
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# =============================================================================================
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# MODULE DOCSTRING
@@ -17,9 +17,15 @@
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import logging as log
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import numpy as np
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from openeye import oechem
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import openforcefield.topology as openff
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from openforcefield.typing.engines.smirnoff import ForceField
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try:
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	from openeye import oechem
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except:
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	print('Could not import openeye')
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try:
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	import openforcefield.topology as openff
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	from openforcefield.typing.engines.smirnoff import ForceField
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except:
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	print("Could not import openforcefield")
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from scipy.spatial import distance
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import os
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# Initialize units
@@ -1733,4 +1739,4 @@
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    print(test.molecules[0].conformers[0].baseESP.q_pot)
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    print(test.molecules[0].conformers[0].q_alpha)
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    """
Files Coverage
resppol 93.29%
Project Totals (2 files) 93.29%
363.2
TRAVIS_OS_NAME=osx
363.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux
364.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
364.1
TRAVIS_OS_NAME=osx
362.2
TRAVIS_OS_NAME=osx
362.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux
363.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
363.1
TRAVIS_OS_NAME=osx
364.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux
364.2
TRAVIS_OS_NAME=osx
357.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
358.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
359.2
TRAVIS_OS_NAME=osx
373.2
TRAVIS_OS_NAME=osx
373.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
371.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux
371.2
TRAVIS_OS_NAME=osx
372.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux
372.3
TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux
370.4
TRAVIS_PYTHON_VERSION=3.7
TRAVIS_OS_NAME=linux