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Mufei Li 73b2668fe2 [Model Zoo] DGMG for molecule generation (#783)
* DGMG for molecule generation

* Fix CI check

* Fix for CI

* Trial for CI due to shared memory

* Update

* Better interface for dataset configuration

* Update

* Handle corner cases

* Update README

* Fix

* Fix

* Fix

* Fix

* Fix

* Refactor

* Fix

* Fix

* Fix

* Fix

* Fix

* Fix

* Update

* Fix

* Fix

* Fix

* Fix

* Fix

* Finallly
2019-08-26 03:39:20 +08:00

234 行
7.2 KiB
Python

"""Dataset utilities."""
from __future__ import absolute_import
import os
import sys
import hashlib
import warnings
import zipfile
import tarfile
import numpy as np
try:
import requests
except ImportError:
class requests_failed_to_import(object):
pass
requests = requests_failed_to_import
__all__ = ['download', 'check_sha1', 'extract_archive',
'get_download_dir', 'Subset', 'split_dataset']
def _get_dgl_url(file_url):
"""Get DGL online url for download."""
dgl_repo_url = 'https://s3.us-east-2.amazonaws.com/dgl.ai/'
repo_url = os.environ.get('DGL_REPO', dgl_repo_url)
if repo_url[-1] != '/':
repo_url = repo_url + '/'
return repo_url + file_url
def split_dataset(dataset, frac_list=None, shuffle=False, random_state=None):
from itertools import accumulate
if frac_list is None:
frac_list = [0.8, 0.1, 0.1]
frac_list = np.array(frac_list)
assert np.allclose(np.sum(frac_list), 1.), \
'Expect frac_list sum to 1, got {:.4f}'.format(
np.sum(frac_list))
num_data = len(dataset)
lengths = (num_data * frac_list).astype(int)
lengths[-1] = num_data - np.sum(lengths[:-1])
if shuffle:
indices = np.random.RandomState(
seed=random_state).permutation(num_data)
else:
indices = np.arange(num_data)
return [Subset(dataset, indices[offset - length:offset]) for offset, length in zip(accumulate(lengths), lengths)]
def download(url, path=None, overwrite=False, sha1_hash=None, retries=5, verify_ssl=True, log=True):
"""Download a given URL.
Codes borrowed from mxnet/gluon/utils.py
Parameters
----------
url : str
URL to download.
path : str, optional
Destination path to store downloaded file. By default stores to the
current directory with the same name as in url.
overwrite : bool, optional
Whether to overwrite the destination file if it already exists.
sha1_hash : str, optional
Expected sha1 hash in hexadecimal digits. Will ignore existing file when hash is specified
but doesn't match.
retries : integer, default 5
The number of times to attempt downloading in case of failure or non 200 return codes.
verify_ssl : bool, default True
Verify SSL certificates.
log : bool, default True
Whether to print the progress for download
Returns
-------
str
The file path of the downloaded file.
"""
if path is None:
fname = url.split('/')[-1]
# Empty filenames are invalid
assert fname, 'Can\'t construct file-name from this URL. ' \
'Please set the `path` option manually.'
else:
path = os.path.expanduser(path)
if os.path.isdir(path):
fname = os.path.join(path, url.split('/')[-1])
else:
fname = path
assert retries >= 0, "Number of retries should be at least 0"
if not verify_ssl:
warnings.warn(
'Unverified HTTPS request is being made (verify_ssl=False). '
'Adding certificate verification is strongly advised.')
if overwrite or not os.path.exists(fname) or (sha1_hash and not check_sha1(fname, sha1_hash)):
dirname = os.path.dirname(os.path.abspath(os.path.expanduser(fname)))
if not os.path.exists(dirname):
os.makedirs(dirname)
while retries+1 > 0:
# Disable pyling too broad Exception
# pylint: disable=W0703
try:
if log:
print('Downloading %s from %s...' % (fname, url))
r = requests.get(url, stream=True, verify=verify_ssl)
if r.status_code != 200:
raise RuntimeError("Failed downloading url %s" % url)
with open(fname, 'wb') as f:
for chunk in r.iter_content(chunk_size=1024):
if chunk: # filter out keep-alive new chunks
f.write(chunk)
if sha1_hash and not check_sha1(fname, sha1_hash):
raise UserWarning('File {} is downloaded but the content hash does not match.'
' The repo may be outdated or download may be incomplete. '
'If the "repo_url" is overridden, consider switching to '
'the default repo.'.format(fname))
break
except Exception as e:
retries -= 1
if retries <= 0:
raise e
else:
if log:
print("download failed, retrying, {} attempt{} left"
.format(retries, 's' if retries > 1 else ''))
return fname
def check_sha1(filename, sha1_hash):
"""Check whether the sha1 hash of the file content matches the expected hash.
Codes borrowed from mxnet/gluon/utils.py
Parameters
----------
filename : str
Path to the file.
sha1_hash : str
Expected sha1 hash in hexadecimal digits.
Returns
-------
bool
Whether the file content matches the expected hash.
"""
sha1 = hashlib.sha1()
with open(filename, 'rb') as f:
while True:
data = f.read(1048576)
if not data:
break
sha1.update(data)
return sha1.hexdigest() == sha1_hash
def extract_archive(file, target_dir):
"""Extract archive file.
Parameters
----------
file : str
Absolute path of the archive file.
target_dir : str
Target directory of the archive to be uncompressed.
"""
if os.path.exists(target_dir):
return
if file.endswith('.gz') or file.endswith('.tar') or file.endswith('.tgz'):
archive = tarfile.open(file, 'r')
elif file.endswith('.zip'):
archive = zipfile.ZipFile(file, 'r')
else:
raise Exception('Unrecognized file type: ' + file)
print('Extracting file to {}'.format(target_dir))
archive.extractall(path=target_dir)
archive.close()
def get_download_dir():
"""Get the absolute path to the download directory.
Returns
-------
dirname : str
Path to the download directory
"""
default_dir = os.path.join(os.path.expanduser('~'), '.dgl')
dirname = os.environ.get('DGL_DOWNLOAD_DIR', default_dir)
if not os.path.exists(dirname):
os.makedirs(dirname)
return dirname
class Subset(object):
"""Subset of a dataset at specified indices
Code adapted from PyTorch.
Parameters
----------
dataset
dataset[i] should return the ith datapoint
indices : list
List of datapoint indices to construct the subset
"""
def __init__(self, dataset, indices):
self.dataset = dataset
self.indices = indices
def __getitem__(self, item):
"""Get the datapoint indexed by item
Returns
-------
tuple
datapoint
"""
return self.dataset[self.indices[item]]
def __len__(self):
"""Get subset size
Returns
-------
int
Number of datapoints in the subset
"""
return len(self.indices)