Loading deepchem/molnet/load_function/molnet_loader.py +7 −7 Original line number Diff line number Diff line Loading @@ -47,12 +47,12 @@ class TransformerGenerator(object): featurizers = { 'ecfp': lambda: dc.feat.CircularFingerprint(size=1024), 'graphconv': lambda: dc.feat.ConvMolFeaturizer(), 'raw': lambda: dc.feat.RawFeaturizer(), 'onehot': lambda: dc.feat.OneHotFeaturizer(), 'smiles2img': lambda: dc.feat.SmilesToImage(img_size=80, img_spec='std'), 'weave': lambda: dc.feat.WeaveFeaturizer(), 'ecfp': dc.feat.CircularFingerprint(size=1024), 'graphconv': dc.feat.ConvMolFeaturizer(), 'raw': dc.feat.RawFeaturizer(), 'onehot': dc.feat.OneHotFeaturizer(), 'smiles2img': dc.feat.SmilesToImage(img_size=80, img_spec='std'), 'weave': dc.feat.WeaveFeaturizer(), } splitters = { Loading Loading @@ -115,7 +115,7 @@ class _MolnetLoader(object): splitter = kwargs['split'] logger.warning("'split' is deprecated. Use 'splitter' instead.") if isinstance(featurizer, str): featurizer = featurizers[featurizer.lower()]() featurizer = featurizers[featurizer.lower()] if isinstance(splitter, str): splitter = splitters[splitter.lower()] if data_dir is None: Loading docs/source/development_guide/infra.rst +10 −16 Original line number Diff line number Diff line Loading @@ -5,39 +5,33 @@ The DeepChem project maintains supporting infrastructure on a number of different services. This infrastructure is maintained by the DeepChem development team. Github GitHub ------ The core DeepChem repositories are maintained in the `deepchem`_ GitHub organization. And, we use GitHub Actions to build a continuous integration pipeline. .. _`deepchem`: https://github.com/deepchem DeepChem developers have write access to the repositories on this repo and technical steering committee members have admin access. Travis CI --------- DeepChem runs continuous integration tests on `Travis CI`_. .. _`Travis CI`: https://travis-ci.org/github/deepchem Conda Forge ----------- The DeepChem `feedstock`_ repo maintains the build recipe for Conda-Forge. The DeepChem `feedstock`_ repo maintains the build recipe for conda-forge. .. _`feedstock`: https://github.com/conda-forge/deepchem-feedstock Docker Hub ---------- DeepChem hosts major releases and nightly docker build instances on `Docker Hub`_. Dockerhub --------- DeepChem hosts major releases and nightly docker build instances on `dockerhub`_. .. _`dockerhub`: https://hub.docker.com/r/deepchemio/deepchem .. _`Docker Hub`: https://hub.docker.com/r/deepchemio/deepchem PyPi PyPI ---- DeepChem hosts major releases and nightly builds on `pypi`_. DeepChem hosts major releases and nightly builds on `PyPI`_. .. _`pypi`: https://pypi.org/project/deepchem/ .. _`PyPI`: https://pypi.org/project/deepchem/ Amazon Web Services ------------------- Loading docs/source/get_started/requirements.rst +1 −1 Original line number Diff line number Diff line Loading @@ -23,7 +23,7 @@ Soft requirements DeepChem has a number of "soft" requirements. +--------------------------------+---------------+---------------------------------------------------+ | Package name | Version | Location where this package is imported | | Package name | Version | Location where this package is used | | | | (dc: deepchem) | +================================+===============+===================================================+ | `BioPython`_ | latest | :code:`dc.utlis.genomics_utils` | Loading setup.py +8 −3 Original line number Diff line number Diff line Loading @@ -18,9 +18,14 @@ def _get_version(): g = {} exec(line, g) base = g['__version__'] # nightly version string .devYearMonthDayHourMinute return base if IS_RELEASE else \ base + time.strftime("%Y%m%d%H%M%S") if IS_RELEASE: return base else # nightly version : .devYearMonthDayHourMinute if base.endswith('.dev') is False: # Force to add `.dev` if `--release` option isn't passed when building base += '.dev' return base + time.strftime("%Y%m%d%H%M%S") raise ValueError('`__version__` not defined in `deepchem/__init__.py`') Loading Loading
deepchem/molnet/load_function/molnet_loader.py +7 −7 Original line number Diff line number Diff line Loading @@ -47,12 +47,12 @@ class TransformerGenerator(object): featurizers = { 'ecfp': lambda: dc.feat.CircularFingerprint(size=1024), 'graphconv': lambda: dc.feat.ConvMolFeaturizer(), 'raw': lambda: dc.feat.RawFeaturizer(), 'onehot': lambda: dc.feat.OneHotFeaturizer(), 'smiles2img': lambda: dc.feat.SmilesToImage(img_size=80, img_spec='std'), 'weave': lambda: dc.feat.WeaveFeaturizer(), 'ecfp': dc.feat.CircularFingerprint(size=1024), 'graphconv': dc.feat.ConvMolFeaturizer(), 'raw': dc.feat.RawFeaturizer(), 'onehot': dc.feat.OneHotFeaturizer(), 'smiles2img': dc.feat.SmilesToImage(img_size=80, img_spec='std'), 'weave': dc.feat.WeaveFeaturizer(), } splitters = { Loading Loading @@ -115,7 +115,7 @@ class _MolnetLoader(object): splitter = kwargs['split'] logger.warning("'split' is deprecated. Use 'splitter' instead.") if isinstance(featurizer, str): featurizer = featurizers[featurizer.lower()]() featurizer = featurizers[featurizer.lower()] if isinstance(splitter, str): splitter = splitters[splitter.lower()] if data_dir is None: Loading
docs/source/development_guide/infra.rst +10 −16 Original line number Diff line number Diff line Loading @@ -5,39 +5,33 @@ The DeepChem project maintains supporting infrastructure on a number of different services. This infrastructure is maintained by the DeepChem development team. Github GitHub ------ The core DeepChem repositories are maintained in the `deepchem`_ GitHub organization. And, we use GitHub Actions to build a continuous integration pipeline. .. _`deepchem`: https://github.com/deepchem DeepChem developers have write access to the repositories on this repo and technical steering committee members have admin access. Travis CI --------- DeepChem runs continuous integration tests on `Travis CI`_. .. _`Travis CI`: https://travis-ci.org/github/deepchem Conda Forge ----------- The DeepChem `feedstock`_ repo maintains the build recipe for Conda-Forge. The DeepChem `feedstock`_ repo maintains the build recipe for conda-forge. .. _`feedstock`: https://github.com/conda-forge/deepchem-feedstock Docker Hub ---------- DeepChem hosts major releases and nightly docker build instances on `Docker Hub`_. Dockerhub --------- DeepChem hosts major releases and nightly docker build instances on `dockerhub`_. .. _`dockerhub`: https://hub.docker.com/r/deepchemio/deepchem .. _`Docker Hub`: https://hub.docker.com/r/deepchemio/deepchem PyPi PyPI ---- DeepChem hosts major releases and nightly builds on `pypi`_. DeepChem hosts major releases and nightly builds on `PyPI`_. .. _`pypi`: https://pypi.org/project/deepchem/ .. _`PyPI`: https://pypi.org/project/deepchem/ Amazon Web Services ------------------- Loading
docs/source/get_started/requirements.rst +1 −1 Original line number Diff line number Diff line Loading @@ -23,7 +23,7 @@ Soft requirements DeepChem has a number of "soft" requirements. +--------------------------------+---------------+---------------------------------------------------+ | Package name | Version | Location where this package is imported | | Package name | Version | Location where this package is used | | | | (dc: deepchem) | +================================+===============+===================================================+ | `BioPython`_ | latest | :code:`dc.utlis.genomics_utils` | Loading
setup.py +8 −3 Original line number Diff line number Diff line Loading @@ -18,9 +18,14 @@ def _get_version(): g = {} exec(line, g) base = g['__version__'] # nightly version string .devYearMonthDayHourMinute return base if IS_RELEASE else \ base + time.strftime("%Y%m%d%H%M%S") if IS_RELEASE: return base else # nightly version : .devYearMonthDayHourMinute if base.endswith('.dev') is False: # Force to add `.dev` if `--release` option isn't passed when building base += '.dev' return base + time.strftime("%Y%m%d%H%M%S") raise ValueError('`__version__` not defined in `deepchem/__init__.py`') Loading
