Merge pull request #2322 from nd-02110114/add-pr-tempplate

# Pull Request Template for contributing a new dataset to MoleculeNet

## Dataset information

- Dataset : <!-- Please fill in the short name for identifying your dataset -->

- Data Type :

  - [ ] Molecules (SMILES, 3D coordinate)

  - [ ] Inorganic crystals (Composition, 3D coordinate)

  - [ ] Other

- Task Type :

  - [ ] Regression

  - [ ] Classification

  - [ ] Other

- The number of Data : <!-- Please fill in the number of your data -->

- The number of Tasks : <!-- Please fill in the number of your tasks -->

- Recommended split :

  - [ ] Random  

  - [ ] Stratified

  - [ ] Scaffold (for molecules)

- Recommended metrics :

  - [ ] MAE

  - [ ] RMSE

  - [ ] R^2  

  - [ ] PRC-AUC

  - [ ] PRC-AUC

<!-- For details on recommended split types and metrics,

refer to the MolNet paper:https://arxiv.org/abs/1703.00564 -->

## Reference

<!-- Please fill in the MLA style reference. -->

# Pull Request Template

## Description

Fix #(issue)

<!-- Please include a summary of the change and which issue is fixed.

Please also include relevant motivation and context.

List any dependencies that are required for this change. -->

## Type of change

Please check the option that is related to your PR.

- [ ] Bug fix (non-breaking change which fixes an issue)

- [ ] New feature (non-breaking change which adds functionality)

- [ ] Breaking change (fix or feature that would cause existing functionality to not work as expected)

  - In this case, we recommend to discuss your modification on GitHub issues before creating the PR

- [ ] Documentations (modification for documents)

## Checklist

- [ ] My code follows [the style guidelines of this project](https://deepchem.readthedocs.io/en/latest/development_guide/coding.html)

  - [ ] Run `yapf -i <modified file>` and check no errors (**yapf version must be  0.22.0**)

  - [ ] Run `mypy -p deepchem` and check no errors

  - [ ] Run `flake8 <modified file> --count` and check no errors

- [ ] I have performed a self-review of my own code

- [ ] I have commented my code, particularly in hard-to-understand areas

- [ ] I have made corresponding changes to the documentation

- [ ] I have added tests that prove my fix is effective or that my feature works

- [ ] New unit tests pass locally with my changes

- [ ] I have checked my code and corrected any misspellings

### 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).

 No newline at end of file

# Contributing to DeepChem

We actively encourage community contributions to DeepChem. The first place to start getting involved is by running our examples locally. Afterwards, we encourage contributors to give a shot to improving our documentation. While we take effort to provide good docs, there's plenty of room for improvement. All docs are hosted on Github, either in `README.md` file, or in the `docs/` directory.

We actively encourage community contributions to DeepChem. The first place to start getting involved is [the tutorials](https://deepchem.readthedocs.io/en/latest/get_started/tutorials.html). Afterwards, we encourage contributors to give a shot to improving our documentation. While we take effort to provide good docs, there's plenty of room for improvement. All docs are hosted on Github, either in `README.md` file, or in the `docs/` directory.

Once you've got a sense of how the package works, we encourage the use of Github issues to discuss more complex changes, raise requests for new features or propose changes to the global architecture of DeepChem. Once consensus is reached on the issue, please submit a PR with proposed modifications. All contributed code to DeepChem will be reviewed by a member of the DeepChem team, so please make sure your code style and documentation style match our guidelines!

## Pull Request Process

Every contribution, must be a pull request and must have adequate time for review by other committers.

A member of the Technical Steering Committee will review the pull request. The default path of every contribution should be to merge. The discussion, review, and merge process should be designed as corrections that move the contribution into the path to merge. Once there are no more corrections, (dissent) changes should merge without further process.

On successful merge the author will be added as a member of the DeepChem organization.

## Code Style Guidelines

DeepChem uses [yapf](https://github.com/google/yapf) to autoformat code.

## Coding Conventions

DeepChem uses these tools or styles for keeping our codes healthy.

- [YAPF](https://github.com/google/yapf) (code format)

- [Flake8](https://flake8.pycqa.org/en/latest/) (code style check)

- [mypy](http://mypy-lang.org/) (type check)

- [doctest](https://docs.python.org/3/library/doctest.html) (interactive examples)

Before making a PR, please check your codes using them.

You can confirm how to check your codes from [Coding Conventions](https://deepchem.readthedocs.io/en/latest/development_guide/coding.html).

``` bash

pip install yapf==0.22.0

cd <git_root>

yapf -i <python_files changed>

```

## Document Conventions

Our integration tests will fail if code is not formatted correctly

DeepChem use [Sphinx](https://www.sphinx-doc.org/en/master/) to build [the document](https://deepchem.readthedocs.io/en/latest/index.html).

The document is automatically built by [Numpy style docstrings](https://numpydoc.readthedocs.io/en/latest/format.html#numpydoc-docstring-guide) in source codes and [Napoleon extension](http://www.sphinx-doc.org/en/stable/ext/napoleon.html).

It means you must add or modify Numpy style docstrings if you modify our codes or add new codes.

## Documentation Style Guidelines

DeepChem uses [NumPy style documentation](https://github.com/numpy/numpy/blob/master/doc/HOWTO_DOCUMENT.rst.txt). Please follow these conventions when documenting code, since we use [Sphinx+Napoleon](http://www.sphinx-doc.org/en/stable/ext/napoleon.html) to automatically generate [docs](https://deepchem.readthedocs.io/en/latest).

Before making a PR, please don't forget to modify not only codes but also docstrings.

## The Agreement

Contributor offers to license certain software (a “Contribution” or multiple “Contributions”) to DeepChem, and DeepChem agrees to accept said Contributions, under the terms of the open source license [The MIT License](https://opensource.org/licenses/MIT)

Contributor offers to license certain software (a “Contribution” or multiple “Contributions”) to DeepChem, and DeepChem agrees to accept said Contributions, under the terms of the open source license [The MIT License](https://opensource.org/licenses/MIT)

The Contributor understands and agrees that DeepChem shall have the irrevocable and perpetual right to make and distribute copies of any Contribution, as well as to create and distribute collective works and derivative works of any Contribution, under [The MIT License](https://opensource.org/licenses/MIT).

DeepChem understands and agrees that Contributor retains copyright in its Contributions. Nothing in this Contributor Agreement shall be interpreted to prohibit Contributor from licensing its Contributions under different terms from the [The MIT License](https://opensource.org/licenses/MIT) or this Contributor Agreement.

## DeepChem Technical Steering Committee

The Technical Steering Committee admits and oversees all top-level of DeepChem.

The TSC exercises autonomy in setting up and maintaining procedures, policies, and management and administrative structures as it deems appropriate for the maintenance and operation of these projects and resources.

  - [Docker](#docker)

  - [From source](#from-source)

- [Getting Started](#getting-started)

- [Contributing to DeepChem](/CONTRIBUTING.md)

  - [Code Style Guidelines](/CONTRIBUTING.md#code-style-guidelines)

  - [Documentation Style Guidelines](/CONTRIBUTING.md#documentation-style-guidelines)

  - [Gitter](#gitter)

- [About Us](#about-us)

- [Contributing to DeepChem](/CONTRIBUTING.md)

- [Citing DeepChem](#citing-deepchem)

## Requirements