openff-evaluator

KO | EN

gitlite — search

#javascript #python #hacktoberfest #react #ai #machine-learning #rust #linux #macos #java #awesome #awesome-list #security #openai

openff-evaluator

(★ 60)

A physical property evaluation toolkit from the Open Forcefield Consortium.

openff-evaluator 최신버젼 다운로드

최종 버전 다운로드 (.zip)

// repository documentation

Was this content helpful?

★ 0 (0 ratings)

OpenFF Evaluator
================
[//]: # (Badges)

[![Test Status](https://github.com/openforcefield/openff-evaluator/workflows/tests/badge.svg?branch=main)](https://github.com/openforcefield/openff-evaluator/actions)
[![Documentation Status](https://readthedocs.org/projects/openff-evaluator/badge/?version=latest)](https://openff-evaluator.readthedocs.io/en/latest/?badge=latest)
[![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/openforcefield/openff-evaluator.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/openforcefield/openff-evaluator/context:python)
[![codecov](https://codecov.io/gh/openforcefield/openff-evaluator/branch/main/graph/badge.svg)](https://codecov.io/gh/openforcefield/openff-evaluator/branch/main)
[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)

The OpenFF Evaluator is a scalable framework for the automated estimation of physical property data sets 
from molecular simulation and molecular simulation data.

See the [documentation](https://openff-evaluator.readthedocs.io) for more information.

### How To Cite:

Please cite the [JCTC paper](https://doi.org/10.1021/acs.jctc.1c01111) or use this BibTeX reference:

```
@article{boothroyd2022open,
  title={Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation},
  author={Boothroyd, Simon and Wang, Lee-Ping and Mobley, David L and Chodera, John D and Shirts, Michael R},
  journal={Journal of Chemical Theory and Computation},
  volume={18},
  number={6},
  pages={3566--3576},
  year={2022},
  publisher={ACS Publications}
}
```

#### Getting Started

The best place to get acquainted with the framework is through the mini-tutorial series.

##### Beginner Tutorials:

* [Tutorial 01 - Loading Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial01.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/main/docs/tutorials/tutorial01.ipynb)
* [Tutorial 02 - Estimating Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial02.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/main/docs/tutorials/tutorial02.ipynb)
* [Tutorial 03 - Analysing Data Sets](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial03.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/main/docs/tutorials/tutorial03.ipynb)

##### Intermediate Tutorials:

* [Tutorial 04 - Optimizing Force Fields](https://openff-evaluator.readthedocs.io/en/latest/tutorials/tutorial04.html) [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/openforcefield/openff-evaluator/blob/main/docs/tutorials/tutorial04.ipynb)

#### Quick Installation

To install the OpenFF Evaluator from conda, simply run

```
conda install -c conda-forge openff-evaluator
```

#### License

MIT. See the [License File](LICENSE) for more information.

#### Copyright

#### Acknowledgements
 
Project structure based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms).

openff-evaluator

openff-evaluator 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

openff-evaluator

openff-evaluator 최신버젼 다운로드

오늘의 추천 프로젝트

Was this content helpful?

Recent Feedback

Download README