"""
When this module is imported,
some actions are automatically
performed (see below).
"""
# Copyright (c) 2016 Martin Sicho
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
from pkg_resources import resource_filename
import molpher.swig_wrappers.core as wrappers
import os
_SHARED_FOLDER = os.path.join(
os.path.abspath(os.path.dirname(__file__)) # this module directory
, '../../../../../share/molpher-lib' # path to the share directory with resources
)
_SA_SEARCH_PATHS = [
os.path.join(_SHARED_FOLDER, 'SAScore.dat')
, resource_filename('molpher.swig_wrappers', 'SAScore.dat')
, os.path.join(os.path.abspath(os.path.dirname(__file__)), '../../../res/SAScore.dat')
]
[docs]def load_SAScore(path):
"""
Loads the data file used for the computation of the syntetic feasibility scores.
This is performed automatically when the :py:mod:`molpher` package is imported.
Use it only if you want to use a data file different from the dafault one.
:param path: path to the `SAScore.dat` file
:type path: :py:class:`str`
:return: :py:obj:`None`
"""
# print("Loading data from:", path)
if not os.path.exists(path):
raise Exception("No SAScore data file not found at location:", path)
wrappers.load_data_from(path)
return True
# print("Initializing Molpher-lib...")
file_found = False
for path in _SA_SEARCH_PATHS:
try:
file_found = load_SAScore(path)
break
except Exception as exp:
continue
if not file_found: raise Exception("No SAScore data file found. Locations tried:", _SA_SEARCH_PATHS)
# print("Molpher-lib initialized.")