Merge pull request #2 from deepchem/master

[report]

omit =

    */python?.?/*

    */site-packages/nose/*

### Template for pull request contributing a new dataset to MoleculeNet

Category: {Quantum Mechanics, Materials Science, Physical Chemistry, Biophysics, Physiology}  

Dataset: {short name identifying dataset}  

Data Type: {SMILES, 3D coordinates}  

Task Type: {Regression, Classification}  

\# Tasks: {integer}  

\# Compounds: {integer}  

Rec - Split†: {Random, Stratified, Scaffold, Time}  

Rec - Metric†: {MAE, RMSE, R^2, PRC-AUC, ROC-AUC}

Reference: {MLA style reference.}

† For details on recommended split types and metrics, refer to the [MolNet paper](https://arxiv.org/abs/1703.00564).

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datasets/pdbbind_v2019_other_PL.tar.gz

datasets/pdbbind_v2019_refined.tar.gz

datasets/qm8.csv

.vscode/

.python-version

# Build documentation in the docs/ directory with Sphinx

sphinx:

  configuration: docs/conf.py

# Build documentation with MkDocs

#mkdocs:

#  configuration: mkdocs.yml

  configuration: docs/source/conf.py

# Optionally build your docs in additional formats such as PDF and ePub

formats: all