Metadata-Version: 2.1
Name: panel-chemistry
Version: 0.2.0
Summary: This purpose of this project ...
Author: awesome-panel
License: MIT License        
        Copyright (c) 2021 Marc Skov Madsen        
        Permission is hereby granted, free of charge, to any person obtaining a copy
        of this software and associated documentation files (the "Software"), to deal
        in the Software without restriction, including without limitation the rights
        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        copies of the Software, and to permit persons to whom the Software is
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        The above copyright notice and this permission notice shall be included in all
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        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        SOFTWARE.
Project-URL: repository, https://github.com/awesome-panel/panel-chemistry
Keywords: python,holoviz,panel,dataviz,dataapp
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: hvplot
Requires-Dist: pandas
Requires-Dist: panel
Provides-Extra: all
Requires-Dist: jupyter ; extra == 'all'
Requires-Dist: jupyterlab ; extra == 'all'
Requires-Dist: awesome-panel-cli ; extra == 'all'
Requires-Dist: py3Dmol ; extra == 'all'
Provides-Extra: dev
Requires-Dist: awesome-panel-cli ; extra == 'dev'

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# 🧪 Panel-Chemistry

We want to

- make it super simple to do **exploratory data analysis** and develop high-quality
[Panel](https://awesome-panel.org) **data apps** within the domain of **chemistry**.

We provide

- the `panel-chemistry` python package of chemistry components for Panel.
- example notebooks and data apps.

You can install and use the package as simple as.

```bash
pip install panel-chemistry
```

```python
import panel as pn 
from panel_chemistry.pane import NGLViewer # panel_chemistry needs to be imported before you run pn.extension()

pn.extension("ngl_viewer", sizing_mode="stretch_width", template="fast")

NGLViewer(object="1CRN", background="#F7F7F7", min_height=700, sizing_mode="stretch_both").servable()
```

![Panel Chemistry Teaser](https://raw.githubusercontent.com/MarcSkovMadsen/panel-chemistry/main/assets/panel-chemistry-teaser.gif)

## ⭐ Support

Please support [Panel](https://panel.holoviz.org) and
[awesome-panel](https://awesome-panel.org) by giving the projects a star on Github:

- [holoviz/panel](https://github.com/holoviz/panel).
- [awesome-panel/awesome-panel](https://github.com/awesome-panel/awesome-panel).

Thanks

## ❤️ Contribute

You can find *good first issues* in the [issue tracker](https://github.com/awesome-panel/panel-chemistry/issues). To get started check out the [DEVELOPER_GUIDE](DEVELOPER_GUIDE.md).

I would love to support and receive your contributions. Thanks.

[![Hacktober Fest](https://github.blog/wp-content/uploads/2022/10/hacktoberfestbanner.jpeg?fit=1200%2C630)](https://github.com/awesome-panel/panel-chemistry/issues).

## 📙 How to

Below we describe how to install and use this project.

### 🚀 Install for usage

You can install the package with `pip`

```bash
pip install panel-chemistry
```

or `conda`

```bash
conda install -c conda-forge panel-chemistry
```

### 👩‍🏫 Explore the examples online

Check out the `panel-chemistry` **reference guides** on **Binder**

| Guide | NB Viewer | Github Notebook | Jupyter Notebook | Jupyter Labs | Panel Apps |
| - | - | - | - | - | - |
| JSME Editor | [View](https://nbviewer.org/github/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/JSMEEditor.ipynb) | [View](https://github.com/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/JSMEEditor.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?filepath=examples/reference/JSMEEditor.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=lab/tree/examples/reference/JSMEEditor.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=panel/JSMEEditor) |
| NGL Viewer | [View](https://nbviewer.org/github/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/NGLViewer.ipynb) | [View](https://github.com/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/NGLViewer.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?filepath=examples/reference/NGLViewer.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=lab/tree/examples/reference/NGLViewer.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=panel/NGLViewer) |
| PDBe_MolStar | [View](https://nbviewer.org/github/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/PDBe_MolStar.ipynb) | [View](https://github.com/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/PDBe_MolStar.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?filepath=examples/reference/PDBe_MolStar.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=lab/tree/examples/reference/PDBe_MolStar.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=panel/PDBe_MolStar) |
| Py3DMol Pane | [View](https://nbviewer.org/github/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/Py3DMol.ipynb) | [View](https://github.com/MarcSkovMadsen/panel-chemistry/blob/main/examples/reference/Py3DMol.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?filepath=examples/reference/Py3DMol.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=lab/tree/examples/reference/Py3DMol.ipynb) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=panel/Py3DMol) |

### 👩‍🏫 Explore the examples locally

Run

```bash
pip install pip -U
pip install panel-chemistry[all]
git clone https://github.com/awesome-panel/panel-chemistry.git
cd panel-chemistry/examples
```

Then run

```bash
jupyter lab
```

or

```bash
panel serve reference/*.ipynb
```

### 🏃 Serve a data app

Add the below to a python file or notebook

```python
import panel as pn
from panel_chemistry.widgets import JSMEEditor

pn.extension("jsme", sizing_mode="stretch_width")

smiles="N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O"
editor = JSMEEditor(value=smiles, height=500, format="smiles")

editor.servable()
```

Run `panel serve name_of_app.py` or `panel_serve name_of_notebook.ipynb`.

![JSME Editor](https://raw.githubusercontent.com/MarcSkovMadsen/panel-chemistry/main/assets/panel-chemistry-example.png)
