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Merge pull request #2002 from nd-02110114/fix-dos
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Fix docs bug
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Bharath Ramsundar committed Jul 10, 2020
2 parents 546e2db + 1b922be commit 99831b7
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2 changes: 2 additions & 0 deletions .travis.yml
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Expand Up @@ -32,6 +32,8 @@ script:
- if [ $TRAVIS_PYTHON_VERSION == '3.7' ]; then
find ./deepchem -name "*.py" ! -name '*load_dataset_template.py' | xargs python -m doctest -v; fi
- bash devtools/travis-ci/test_format_code.sh
- if [ $TRAVIS_PYTHON_VERSION == '3.7' ]; then
cd docs && pip install -r requirements.txt && make clean html && cd ..; fi
after_success:
- echo $TRAVIS_SECURE_ENV_VARS
- coveralls
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8 changes: 6 additions & 2 deletions deepchem/models/layers.py
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Expand Up @@ -447,10 +447,14 @@ class AttnLSTMEmbedding(tf.keras.layers.Layer):
metric that allows a network to modify its internal notion of
distance.
See references [1]_ [2]_ for more details.
References
----------
.. [1] Matching Networks for One Shot Learning, https://arxiv.org/abs/1606.04080
.. [2] Order Matters: Sequence to sequence for sets, https://arxiv.org/abs/1511.06391
.. [1] Vinyals, Oriol, et al. "Matching networks for one shot learning."
Advances in neural information processing systems. 2016.
.. [2] Vinyals, Oriol, Samy Bengio, and Manjunath Kudlur. "Order matters:
Sequence to sequence for sets." arXiv preprint arXiv:1511.06391 (2015).
"""

def __init__(self, n_test, n_support, n_feat, max_depth, **kwargs):
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2 changes: 1 addition & 1 deletion deepchem/utils/conformers.py
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Expand Up @@ -21,7 +21,7 @@ class ConformerGenerator(object):
3. Prune conformers using an RMSD threshold.
Note that pruning is done _after_ minimization, which differs from the
protocol described in the references.
protocol described in the references [1]_ [2]_.
References
----------
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8 changes: 4 additions & 4 deletions docs/conf.py
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Expand Up @@ -142,11 +142,11 @@ def linkcode_resolve(domain, info):
fn, start=os.path.abspath(os.path.join(os.path.dirname(__file__), '..')))

if 'dev' in deepchem.__version__:
return "https://github.com/deepchem/deepchem/blob/master/deepchem/%s%s" % (
fn, linespec)
return "https://github.com/deepchem/deepchem/blob/master/%s%s" % \
(fn, linespec)
else:
return "https://github.com/deepchem/deepchem/blob/v%s/deepchem/%s%s" % (
deepchem.__version__, fn, linespec)
return "https://github.com/deepchem/deepchem/blob/%s/%s%s" % \
(deepchem.__version__, fn, linespec)


# Document __init__ methods
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40 changes: 27 additions & 13 deletions docs/moleculenet.rst
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@@ -1,31 +1,35 @@
MoleculeNet
===========
The DeepChem library is packaged alongside the MoleculeNet suite of datasets. One of the most important parts of machine learning applications is finding a suitable dataset. The MoleculeNet suite has curated a whole range of datasets and loaded them into DeepChem :code:`dc.data.Dataset` objects for convenience.
The DeepChem library is packaged alongside the MoleculeNet suite of datasets.
One of the most important parts of machine learning applications is finding a suitable dataset.
The MoleculeNet suite has curated a whole range of datasets and loaded them into DeepChem
:code:`dc.data.Dataset` objects for convenience.

Contributing a new dataset to MoleculeNet
-----------------------------------------

If you are proposing a new dataset to be included in the MoleculeNet benchmarking suite,
please follow the instructions below. Please review the `datasets already available in MolNet <http://moleculenet.ai/datasets-1>`_ before contributing.
If you are proposing a new dataset to be included in the
MoleculeNet benchmarking suite, please follow the instructions below.
Please review the `datasets already available in MolNet`_ before contributing.

0. Read the `Contribution guidelines <https://github.com/deepchem/deepchem/blob/master/CONTRIBUTING.md>`_.
0. Read the `Contribution guidelines`_.

1. Open an `issue <https://github.com/deepchem/deepchem/issues>`_ to discuss the dataset you want to add to MolNet.
1. Open an `issue`_ to discuss the dataset you want to add to MolNet.

2. Implement a function in the `deepchem.molnet.load_function <https://github.com/deepchem/deepchem/tree/master/deepchem/molnet/load_function>`_ module following the template function `deepchem.molnet.load_function.load_mydataset <https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/load_function/load_mydataset.py>`_. Specify which featurizers, transformers, and splitters (available from `deepchem.molnet.defaults <https://github.com/deepchem/deepchem/tree/master/deepchem/molnet/defaults.py>`_) are supported for your dataset.
2. Implement a function in the `deepchem.molnet.load_function`_
module following the template function `deepchem.molnet.load_function.load_dataset_template`_.
Specify which featurizers, transformers, and splitters (available from
`deepchem.molnet.defaults`_) are supported for your dataset.

3. Add your load function to `deepchem.molnet.__init__.py <https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/__init__.py>`_ for easy importing.
3. Add your load function to `deepchem.molnet.__init__.py`_ for easy importing.

4. Prepare your dataset as a .tar.gz or .zip file. Accepted filetypes include CSV, JSON, and SDF.

5. Ask a member of the technical steering committee to add your .tar.gz or .zip file to the DeepChem AWS bucket. Modify your load function to pull down the dataset from AWS.
5. Ask a member of the technical steering committee to add your .tar.gz or .zip file
to the DeepChem AWS bucket. Modify your load function to pull down the dataset from AWS.

6. Submit a [WIP] PR (Work in progress pull request) following the PR `template <https://github.com/deepchem/deepchem/blob/master/docs/molnet_pr_template.md>`_.
6. Submit a [WIP] PR (Work in progress pull request) following the PR `template`_.

Load Dataset Template
---------------------

.. autofunction:: deepchem.molnet.load_function.load_dataset_template.load_mydataset

BACE Dataset
------------
Expand Down Expand Up @@ -197,3 +201,13 @@ UV Datasets
-----------

.. autofunction:: deepchem.molnet.load_uv


.. _`datasets already available in MolNet`: http://moleculenet.ai/datasets-1
.. _`Contribution guidelines`: https://github.com/deepchem/deepchem/blob/master/CONTRIBUTING.md
.. _`issue`: https://github.com/deepchem/deepchem/issues
.. _`deepchem.molnet.load_function`: https://github.com/deepchem/deepchem/tree/master/deepchem/molnet/load_function
.. _`deepchem.molnet.load_function.load_dataset_template`: https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/load_function/load_dataset_template.py
.. _`deepchem.molnet.defaults`: https://github.com/deepchem/deepchem/tree/master/deepchem/molnet/defaults.py
.. _`deepchem.molnet.__init__.py`: https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/__init__.py
.. _`template`: https://github.com/deepchem/deepchem/blob/master/.github/PULL_REQUEST_TEMPLATE/molnet_pr_template.md
2 changes: 1 addition & 1 deletion docs/tutorial.rst
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Expand Up @@ -40,7 +40,7 @@ DeepChem is under very active development at present, so we recommend using our

.. code-block:: bash
conda install -y -c rdkit rdkit
conda install -y -c conda-forge rdkit
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