def _screening_smiles_file():
#
# Original was:
# http://downloads.emolecules.com/ordersc/2014-01-01/parent.smi.gz
# Current is:
# http://downloads.emolecules.com/free/2017-12-01/version.smi.gz
# Current misses some molecules from the original, and has many new ones...
# See:
# https://www.emolecules.com/info/products-data-downloads.html
# http://downloads.emolecules.com/free/
#
# Try first good old 2014 version (we should upload somewhere)
try:
return download('http://downloads.emolecules.com/ordersc/2014-01-01/parent.smi.gz',
op.join(MALARIA_ORIGINAL_DATA_ROOT, '20140101-parent.smi.gz'),
info=info,
sha256='d933c51f5a1542b1f89f006747d2ab65cda495709e0d7aaf5e115ae8ef785036')
except Exception:
# Of course, that is a different one... still, lets use it.
return download('http://downloads.emolecules.com/free/2017-12-01/version.smi.gz',
op.join(MALARIA_ORIGINAL_DATA_ROOT, '20171201-emolecules.smi.gz'),
info=info,
sha256='4e83f04c96b3534e8016b345d77b54c89944962622d4557226cdd73761457b2f')
def _unlabelled_smiles_file():
return download('http://www.tdtproject.org/uploads/6/8/2/0/6820495/malariahts_externaltestset.txt',
op.join(MALARIA_ORIGINAL_DATA_ROOT, 'malariahts_externaltestset.txt'),
info=info,
sha256='90bad8d26b01e9ab209e66de111261b71249be9f26e42b0f6b53f9bb1327dd24')
def _labelled_smiles_file():
return download('http://www.tdtproject.org/uploads/6/8/2/0/6820495/malariahts_trainingset.txt.gz',
op.join(MALARIA_ORIGINAL_DATA_ROOT, 'malariahts_trainingset.txt.gz'),
info=info,
sha256='0489de1a56415bbd162c26ec1e3546f92d24c15590779dc2261aec1ed86b62bb')
def _malaria_screening_sdf_file():
return download('http://downloads.emolecules.com/ordersc/2014-01-01/parent.sdf.gz',
op.join(MALARIA_ORIGINAL_DATA_ROOT, '20140101-parent.sdf.gz'),
info=info)
def _unlabelled_smiles_file():
return download('http://www.tdtproject.org/uploads/6/8/2/0/6820495/malariahts_externaltestset.txt',
op.join(MALARIA_ORIGINAL_DATA_ROOT, 'malariahts_externaltestset.txt'),
info=info)
def _labelled_smiles_file():
return download('http://www.tdtproject.org/uploads/6/8/2/0/6820495/malariahts_trainingset.txt.gz',
op.join(MALARIA_ORIGINAL_DATA_ROOT, 'malariahts_trainingset.txt.gz'),
info=info)
