Metadata-Version: 2.1
Name: panel-chemistry
Version: 0.0.9
Summary: This package makes it easy to work with Chemistry using Python and HoloViz Panel
Home-page: https://github.com/MarcSkovMadsen/panel-chemistry
Author: Marc Skov Madsen et al.
Author-email: marc.skov.madsen@gmail.com
License: Apache 2
Description: # 🧪 Panel-Chemistry
        
        👨‍🔬📈🛠️🐍❤️
        
        ![Python Versions](https://img.shields.io/badge/python-3.6%20%7C%203.7%20%7C%203.8%20%7C%203.9-blue) ![Style Black](https://warehouse-camo.ingress.cmh1.psfhosted.org/fbfdc7754183ecf079bc71ddeabaf88f6cbc5c00/68747470733a2f2f696d672e736869656c64732e696f2f62616467652f636f64652532307374796c652d626c61636b2d3030303030302e737667) [![License](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0) ![Test Results](https://github.com/MarcSkovMadsen/panel-chemistry/actions/workflows/tests.yaml/badge.svg?branch=main) [![Follow on Twitter](https://img.shields.io/twitter/follow/MarcSkovMadsen.svg?style=social)](https://twitter.com/MarcSkovMadsen)
        
        The purpose of the `panel-chemistry` project is to make it really easy for you  to do **exploratory data analysis** and **build powerful data and viz tools** within the domain of **Chemistry** using [Python](https://www.python.org/) and [HoloViz Panel](https://panel.holoviz.org/).
        
        ![Panel Chemistry Teaser](https://raw.githubusercontent.com/MarcSkovMadsen/panel-chemistry/main/assets/panel-chemistry-teaser.gif)
        
        Check out the `panel-chemistry` examples on **Binder**
        
        | Jupyter Notebook | Jupyter Labs | Panel Apps |
        | - | - | - |
        | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?filepath=examples) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=lab/tree/examples) | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/marcskovmadsen/panel-chemistry/HEAD?urlpath=panel) |
        
        ## 🏁 Background
        
        This project is just starting (2021-05-19) and not much more than an idea.
        
        It was started by the discussion [How to display JSME molecular editor with Panel?](https://discourse.holoviz.org/t/how-to-display-jsme-molecular-editor-with-panel/2306/12) in the [Panel Community Forum](https://discourse.holoviz.org/)
        
        ## 🏃 Getting Started
        
        ```bash
        pip install panel-chemistry
        ```
        
        Run the below in a Notebook or using `panel serve NAME_OF_SCRIPT.py`.
        
        ```python
        import panel as pn
        from panel_chemistry.widgets import JSMEEditor
        
        pn.extension("jsme", sizing_mode="stretch_width")
        ```
        
        ```python
        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()
        ```
        
        ![JSME Editor](https://raw.githubusercontent.com/MarcSkovMadsen/panel-chemistry/main/assets/panel-chemistry-example.png)
        
        ## 👩‍🏫 Examples
        
        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) |
        | 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) |
        
        ## 💡 Inspiration
        
        - [Awesome Python Chemistry](https://github.com/lmmentel/awesome-python-chemistry)
        - [Dash Bio](https://dash.plotly.com/dash-bio)
        - [JSME Editor](https://jsme-editor.github.io) and [Test Page](https://jsme-editor.github.io/dist/JSME_test.html)
        - [3DMol.js](https://3dmol.csb.pitt.edu/) and [py3Dmol](https://colab.research.google.com/drive/1T2zR59TXyWRcNxRgOAiqVPJWhep83NV_?usp=sharing)
        - [RDKit](http://www.rdkit.org/)
        - [RDKit IPython Tools](https://github.com/apahl/rdkit_ipynb_tools)
        
        ## 🎁 Contributing
        
        If you want to contribute reach out via [Github Issues](https://github.com/MarcSkovMadsen/panel-chemistry/issues) or in the Contributor Community Forum on Gitter: https://gitter.im/panel-chemistry/community#
        
        For more details see the [Developer Guide](DEVELOPER_GUIDE.md)
        
        ## FAQ
        
        ### How do I Install with Conda?
        
        You can do
        
        ```bash
        conda install pip
        pip install panel-chemistry
        ```
        
        You can also include `panel-chemistry` in your `environment.yaml` file as described on [Stack Overflow: Combining conda environment.yml with pip requirements.txt](https://stackoverflow.com/questions/35245401/combining-conda-environment-yml-with-pip-requirements-txt).
        
        ## 📰 Change Log
        
        - 0.0.9: Add Py3DMol pane. Update to Panel 0.12.4.
        
Platform: Windows
Platform: Mac OS X
Platform: Linux
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Financial and Insurance Industry
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Information Technology
Classifier: Intended Audience :: Legal Industry
Classifier: Intended Audience :: Other Audience
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: Topic :: Office/Business :: Financial
Classifier: Topic :: Office/Business
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Software Development :: Libraries
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: examples
Provides-Extra: tests
Provides-Extra: recommended
Provides-Extra: doc
Provides-Extra: all
