Metadata-Version: 2.1
Name: ipyspeck
Version: 0.5.0
Summary: Speck Jupyter Widget
Home-page: https://github.com/denphi/speck/tree/master/widget/ipyspeck
Author: Daniel Mejia (Denphi)
Author-email: denphi@denphi.com
License: UNKNOWN
Description: # ipyspeck
        
        ## ipyspeck Stats
        
        <table>
            <tr>
                <td>Latest Release</td>
                <td>
                    <a href="https://pypi.org/project/ipyspeck/"/>
                    <img src="https://badge.fury.io/py/ipyspeck.svg"/>
                </td>
            </tr>
            <tr>
                <td>PyPI Downloads</td>
                <td>
                    <a href="https://pepy.tech/project/ipyspeck"/>
                    <img src="https://pepy.tech/badge/ipyspeck/month"/>
                </td>
            </tr>
        </table>
        
        ## Speck
        
        Speck is a molecule renderer with the goal of producing figures that are as attractive as they are practical. Express your molecule clearly _and_ with style.
        
        ![speck](https://raw.githubusercontent.com/wwwtyro/speck/gh-pages/static/screenshots/demo-2.png)
        
        ## ipypeck
        
        Ipyspeck is a ipywidget wrapping speck to be used on a Jupyter notebook as a regular widget.
        
        ## Usage
        
        The ipyspeck widget renders xyz molecules.
        
        ![h2o](https://raw.githubusercontent.com/denphi/speck/master/widget/ipyspeck/img/h2o.png)
        
        ```bash
        import ipyspeck
        
        H2O='''3
        Water molecule
        O          0.00000        0.00000        0.11779
        H          0.00000        0.75545       -0.47116
        H          0.00000       -0.75545       -0.47116'''
        h2o = ipyspeck.speck.Speck(data=H2O)
        h2o
        ```
        
        Ideally it should be used as part of a container widget (such as Box, VBox, Grid, ...)
        
        
        ![h2oc](https://raw.githubusercontent.com/denphi/speck/master/widget/ipyspeck/img/h2oc.png)
        
        ```bash
        
        import ipywidgets as w
        c = w.Box([h2o], layout=w.Layout(width="600px",height="400px"))
        c
        ```
        
        The visualization parameters can be modified
        ```bash
        #Modify atoms size
        h2o.atomScale = 0.3
        #change bonds size
        h2o.bondScale = 0.3
        #highlight borders
        h2o.outline = 0
        ```
        
        To render molecules on different formats  openbabel can be used to translate them as xyz
        
        ```bash
        import openbabel
        import requests
        url = "https://files.rcsb.org/ligands/view/CO2_ideal.sdf"
        r = requests.get(url)
        obConversion = openbabel.OBConversion()
        obConversion.SetInAndOutFormats("sdf", "xyz")
        mol = openbabel.OBMol()
        obConversion.ReadString(mol, r.text)
        co2 = obConversion.WriteString(mol)
        ipyspeck.speck.Speck(data=co2)
        ```
        
        ![co2](https://raw.githubusercontent.com/denphi/speck/master/widget/ipyspeck/img/co2.png)
        
        ## Installation
        
        To install use pip:
        
            $ pip install ipyspeck
            $ jupyter nbextension enable --py --sys-prefix ipyspeck
        
        To install for jupyterlab
        
            $ jupyter labextension install ipyspeck
        
        For a development installation (requires npm),
        
            $ git clone https://github.com//denphi//speck.git
            $ cd speck/widget/ipyspeck
            $ pip install -e .
            $ jupyter nbextension install --py --symlink --sys-prefix ipyspeck
            $ jupyter nbextension enable --py --sys-prefix ipyspeck
            $ jupyter labextension install js
        
        When actively developing your extension, build Jupyter Lab with the command:
        
            $ jupyter lab --watch
        
        This takes a minute or so to get started, but then automatically rebuilds JupyterLab when your javascript changes.
        
        Note on first `jupyter lab --watch`, you may need to touch a file to get Jupyter Lab to open.
        
Keywords: ipython,jupyter,widgets
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: IPython
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Multimedia :: Graphics
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Description-Content-Type: text/markdown
