{ "info": { "author": "Daniel Probst", "author_email": "", "bugtrack_url": null, "classifiers": [], "description": "# Faerun (Python)\n\nFaerun (Python) is based on the [Lore.js](https://github.com/reymond-group/lore) 3D WebGL engine for interactive big data rendering and the [FUn](http://doc.gdb.tools/fun/) project. It facilitates the creation of interactive (2D and 3D) HTML plots of chemical data (or chemical spaces). Molecular structures are rendered using [SmilesDrawer](https://github.com/reymond-group/smilesDrawer).\n\n**Associated Publication**: https://academic.oup.com/bioinformatics/article/34/8/1433/4657075\n\n\"Faerun\n\n## Installation\n\nFaerun can be installed using pip.\n\n```bash\npip install faerun\n```\n\nIn order to use it in a script, the class `Faerun` has to be imported from the package.\n\n```python\nfrom faerun import Faerun\n```\n\nThat\u2019s it for the installation.\n\n## Getting Started\n\n### Create a Plot Document\n\nIn order to plot, a plot document has to be created. To do so, create an instance of the class `Faerun`\n\n```python\nfrom faerun import Faerun\n\nf = Faerun(title='faerun-example', clear_color='#222222', coords=False, view='free')\n```\n\nHere, we set the `title` of the plot document. This will be used as the title of the HTML document. The clear color of the canvas, which is the background color of the plot, is set to `'#222222'` (which is the hex-code for a dark gray).\nThe drawing of coordinate axes is disabled by setting `coords=False` and since we want to draw 3D data, the argument `view` is set to `'free'` to enable the user to pan and rotate the plot.\n\n## Preparing Data for Plotting\n\nThe next step is to prepare the data which is to be plotted. In the tutorial, we will just generate some nice looking data using `numpy`.\n\n```python\nimport numpy as np\n\nx = np.linspace(0, 12.0, 326)\ny = np.sin(np.pi * x)\nz = np.cos(np.pi * x)\nc = np.random.randint(0, 6, len(x))\n```\n\nThis data can then be wrapped in a `dict`. In addition, `DataFrame` from the `pandas` package are also supported by faerun.\nIn the example, the same values are used for the colors `c` and labels `labels`.\n\n```python\ndata = {'x': x, 'y': y, 'z': z, 'c': c, 'labels': c}\n```\n\n### Adding a Scatter Layer\n\nGiven the `Faerun` instance and the data, a scatter plot can be created using the method `add_scatter`.\n\n```python\nf.add_scatter('helix', data, shader='sphere', colormap='Dark2', point_scale=5.0,\n categorical=True, has_legend=True, legend_labels=[(0, 'Zero'), (1, 'One')])\n```\n\nThe data is added as a scatter layer named helix. The chose shader will render the data points as\nspheres (with diffuse and specular lighting) of size 5.0 with colors from the `matplotlib` colormap `'Dark2'`.\nAs the `c` is categorical, the parameter `categorical` is set to `True`, otherwise `matplotlib` will mess up the values.\n\nFinally, `has_legend=True` adds the scatter layer to the legend and `legend_labels` is a `list` of `tuple`, associating values with a label.\n\n### Saving to HTML\n\nThe faerun document can the be plotted to an HTML document with an accompanying JavaScript data file.\n\n```python\nf.plot('helix')\n```\n\nThis saves the plot as `helix.html` and `helix.js`. The files can be opened locally or hosted on any web server.\n\n![image](https://raw.githubusercontent.com/reymond-group/faerun-python/master/doc/_static/tutorial.png)\n\n### Saving to Faerun Data File\n\nThe faerun document can also be exported to a faerun data file, which in turn can then be hosted using the `web` module.\n\n```python\nimport pickle\n\nwith open('helix.faerun', 'wb+') as handle:\n pickle.dump(f.create_python_data(), handle, protocol=pickle.HIGHEST_PROTOCOL)\n```\n\n### Complete Example\n\n```python\nimport pickle\nimport numpy as np\nfrom faerun import Faerun\n\ndef main():\n f = Faerun(title='faerun-example', clear_color='#222222', coords=False, view='free')\n\n x = np.linspace(0, 12.0, 326)\n y = np.sin(np.pi * x)\n z = np.cos(np.pi * x)\n c = np.random.randint(0, 2, len(x))\n\n data = {'x': x, 'y': y, 'z': z, 'c': c, 'labels': c}\n\n f.add_scatter('helix', data, shader='sphere', colormap='Dark2', point_scale=5.0,\n categorical=True, has_legend=True, legend_labels=[(0, 'Zero'), (1, 'One')])\n\n f.plot('helix')\n\n with open('helix.faerun', 'wb+') as handle:\n pickle.dump(f.create_python_data(), handle, protocol=pickle.HIGHEST_PROTOCOL)\n\nif __name__ == '__main__':\n main()\n```\n\n## Hosted\n\n### Introduction\n\nWhile small plots can easily be created and stored in a single HTML and JavaScript file, which are then loaded completely in the browsers memory, this is not possible for larger data sets due to browser limitations.\nIn order to solve this problem, Faerun includes a small HTTP server (based on cherrypy) to serve the data to the browser.\n\n### Creating Faerun Data Files\n\nAs shown in Getting Started, Faerun can save data as `.faerun` data files using `pickle`.\n\n```python\nwith open('helix.faerun', 'wb+') as handle:\n pickle.dump(f.create_python_data(), handle, protocol=pickle.HIGHEST_PROTOCOL)\n```\n\n### Starting a Faerun Web Server\n\n```python\nfrom faerun import host\n\nhost('helix.faerun', label_type='default',\n theme='dark')\n```\n\n### Formatting Labels\n\nLabels can be formatted by defining a custom `label_formatter`. If no `label_formatter` is provided to the `host` function, the default is used:\n\n```python\nlabel_formatter = lambda label, index, name: label.split('__')[0]\n```\n\nThis default splits the label value on `'__'` to store different labels and enable search on different values the the displayed labels. See \u201cSearching\u201d for details. Defining a custom label formatter is straight forward. As an example, let\u2019s prefix each label with a string and add their index and layer name:\n\n```python\ndef custom_label_formatter(label, index, name):\n return f'Example: {label} ({index}, {name})'\n\nhost('helix.faerun', label_type='default',\n theme='dark', label_formatter=custom_label_formatter)\n```\n\nThis function is then called whenever a label is requested from the server. In addition to the argument `label`, the arguments `index` and `name` can be used to further customize the displayed label and represent the integer index of the data point and the data layer they belong to (e.g. the name defined with `add_scatter`).\n\n![image](https://raw.githubusercontent.com/reymond-group/faerun-python/master/doc/_static/tutorial_host_label.png)\n\n### Adding Hyperlinks\n\nFaerun allows to link the data to an arbitrary URL which can be visited upon double-clicking a data point. In order to do this, a `link_formatter` has to be provided. This works similar to customizing the label.\n\n```python\ndef custom_link_formatter(label, index, name):\n return f'https://www.google.com/search?q={label}'\n\nhost('helix.faerun', label_type='default',\n theme='dark', link_formatter=custom_link_formatter)\n```\n\n### Searching\n\nThe hosted version of a Faerun visualization also allows for searching. As a default, the search searches for exact matches in labels (substring or regex searches are not possible at this time).\n\n![image](https://raw.githubusercontent.com/reymond-group/faerun-python/master/doc/_static/tutorial_host_search.png)\n\nHowever, the search can be customized. As described in \u201cFormatting Labels\u201d, additional label values can be added by separating them using `'__'`.\n\n```python\nc = np.random.randint(0, 2, len(x))\nlabels = [''] * len(c)\n\nfor i, e in enumerate(c):\n labels[i] = str(e) + '__' + str(i % 20)\n\ndata = {'x': x, 'y': y, 'z': z, 'c': c, 'labels': labels}\n```\n\nThe above examples adds an additional label value and as default, the second label value is then used by the search.\n\n![image](https://raw.githubusercontent.com/reymond-group/faerun-python/master/doc/_static/tutorial_host_search_2.png)\n\nIf there are additional label values, the search index can be set using the `search_index` argument.\n\n### Add Info / Documentation\n\nAs the visualization is ready to be deployed to a publicly accessible web server, it might be of interest to add a documentation. The `host` method supports the argument `info` that accepts a (markdown formatted) string. This information is the desplayed on the generated web page.\n\n```python\ninfo = ('#Welcome to Fearun',\n 'This is a small Faerun example.'\n '',\n 'Yay markdown! This means that you can easily:',\n '- Add lists',\n '- Build tables',\n '- Insert images and links',\n '- Add code examples',\n '- ...'\n )\n\nhost('helix.faerun', label_type='default', theme='dark',\n label_formatter=custom_label_formatter, link_formatter=custom_link_formatter,\n info='\\n'.join(info))\n```\n\nAn info button is then shown next to the screenshot button, which upon click opens a window containing the info.\n\n### Complete Example\n\n```python\nimport pickle\nimport numpy as np\nfrom faerun import Faerun, host\n\n\ndef main():\n f = Faerun(title='faerun-example', clear_color='#222222', coords=False, view='free')\n\n x = np.linspace(0, 12.0, 326)\n y = np.sin(np.pi * x)\n z = np.cos(np.pi * x)\n c = np.random.randint(0, 2, len(x))\n\n labels = [''] * len(c)\n\n for i, e in enumerate(c):\n labels[i] = str(e) + '__' + str(i % 20)\n\n data = {'x': x, 'y': y, 'z': z, 'c': c, 'labels': labels}\n\n f.add_scatter('helix', data, shader='sphere', colormap='Dark2', point_scale=5.0,\n categorical=True, has_legend=True, legend_labels=[(0, 'Zero'), (1, 'One')])\n\n f.plot('helix')\n\n with open('helix.faerun', 'wb+') as handle:\n pickle.dump(f.create_python_data(), handle, protocol=pickle.HIGHEST_PROTOCOL)\n\n def custom_label_formatter(label, index, name):\n return f'Example: {label} ({index}, {name})'\n\n def custom_link_formatter(label, index, name):\n return f'https://www.google.com/search?q={label}'\n\n info = ('#Welcome to Fearun',\n 'This is a small Faerun example.'\n '',\n 'Yay markdown! This means that you can easily:',\n '- Add lists',\n '- Build tables',\n '- Insert images and links',\n '- Add code examples',\n '- ...'\n )\n\n host('helix.faerun', label_type='default', theme='dark',\n label_formatter=custom_label_formatter, link_formatter=custom_link_formatter,\n info='\\n'.join(info))\n\n\nif __name__ == '__main__':\n main()\n```\n\n## Examples\n\n- **[Drugbank 3D](http://doc.gdb.tools/faerun-python/example3d)**\n- **[Drugbank 2D](http://doc.gdb.tools/faerun-python/example2d)**\n\nFurthermore, the documentation of [tmap](https://github.com/reymond-group/tmap) provides a wide range of examples of Faerun in use. See [here](http://tmap.gdb.tools/#ex-nips).\n\n## Documentation\n\n### Faerun\n\n```python\nclass faerun.Faerun(title: str = '', clear_color: str = '#111111', coords: bool = True,\n coords_color: str = '#888888', coords_box: bool = False,\n coords_ticks: bool = True, coords_grid: bool = False,\n coords_tick_count: int = 10, coords_tick_length: float = 2.0,\n coords_offset: float = 5.0, x_title: str = '', y_title: str = '',\n show_legend: bool = True, legend_title: str = 'Legend',\n legend_orientation: str = 'vertical', legend_number_format: str = '{:.2f}',\n view: str = 'free', scale: float = 750.0, alpha_blending: bool = False,\n style: Dict[str, Dict[str, Any]] = {})\n```\n\nCreates a faerun object which is an empty plotting surface where\nlayers such as scatter plots can be added.\n\nConstructor for Faerun.\n\n- **Keyword Arguments**\n\n - **title** (`str`, optional) \u2013 The plot title\n\n - **clear_color** (`str`, optional) \u2013 The background color of the plot\n\n - **coords** (`bool`, optional) \u2013 Show the coordinate axes in the plot\n\n - **coords_color** (`str`, optional) \u2013 The color of the coordinate axes\n\n - **coords_box** (`bool`, optional) \u2013 Show a box around the coordinate axes\n\n - **coords_tick** (`bool`, optional) \u2013 Show ticks on coordinate axes\n\n - **coords_grid** (`bool`, optional) \u2013 Extend ticks to create a grid\n\n - **coords_tick_count** (`int`, optional) \u2013 The number of ticks to display per axis\n\n - **coords_tick_length** (`float`, optional) \u2013 The length of the coordinate ticks\n\n - **coords_offset** (`float`, optional) \u2013 An offset added to the coordinate axes\n\n - **x_title** (`str`, optional) \u2013 The title of the x-axis\n\n - **y_title** (`str`, optional) \u2013 The title of the y-axis\n\n - **show_legend** (`bool`, optional) \u2013 Whether or not to show the legend\n\n - **legend_title** (`str`, optional) \u2013 The legend title\n\n - **legend_orientation** (`str`, optional) \u2013 The orientation of the legend (\u2018vertical\u2019 or \u2018horizontal\u2019)\n\n - **legend_number_format** (`str`, optional) \u2013 A format string applied to the numbers displayed in the legend\n\n - **view** (`str`, optional) \u2013 The view (front, back, top, bottom, left, right, free)\n\n - **scale** (`float`, optional) \u2013 To what size to scale the coordinates (which are normalized)\n\n - **alpha_blending** (`bool`, optional) \u2013 Whether to activate alpha blending (required for smoothCircle shader)\n\n - **style** (`Dict[str, Dict[str, Any]]`, optional) \u2013 The css styles to apply to the HTML elements\n\n```python\n__init__(title: str = '', clear_color: str = '#111111', coords: bool = True,\n coords_color: str = '#888888', coords_box: bool = False, coords_ticks: bool = True,\n coords_grid: bool = False, coords_tick_count: int = 10, coords_tick_length: float = 2.0,\n coords_offset: float = 5.0, x_title: str = '', y_title: str = '', show_legend: bool = True,\n legend_title: str = 'Legend', legend_orientation: str = 'vertical',\n legend_number_format: str = '{:.2f}', view: str = 'free', scale: float = 750.0, \n alpha_blending: bool = False, style: Dict[str, Dict[str, Any]] = {})\n```\n\nConstructor for Faerun.\n\n- **Keyword Arguments**\n\n - **title** (`str`, optional) \u2013 The plot title\n\n - **clear_color** (`str`, optional) \u2013 The background color of the plot\n\n - **coords** (`bool`, optional) \u2013 Show the coordinate axes in the plot\n\n - **coords_color** (`str`, optional) \u2013 The color of the coordinate axes\n\n - **coords_box** (`bool`, optional) \u2013 Show a box around the coordinate axes\n\n - **coords_tick** (`bool`, optional) \u2013 Show ticks on coordinate axes\n\n - **coords_grid** (`bool`, optional) \u2013 Extend ticks to create a grid\n\n - **coords_tick_count** (`int`, optional) \u2013 The number of ticks to display per axis\n\n - **coords_tick_length** (`float`, optional) \u2013 The length of the coordinate ticks\n\n - **coords_offset** (`float`, optional) \u2013 An offset added to the coordinate axes\n\n - **x_title** (`str`, optional) \u2013 The title of the x-axis\n\n - **y_title** (`str`, optional) \u2013 The title of the y-axis\n\n - **show_legend** (`bool`, optional) \u2013 Whether or not to show the legend\n\n - **legend_title** (`str`, optional) \u2013 The legend title\n\n - **legend_orientation** (`str`, optional) \u2013 The orientation of the legend (\u2018vertical\u2019 or \u2018horizontal\u2019)\n\n - **legend_number_format** (`str`, optional) \u2013 A format string applied to the numbers displayed in the legend\n\n - **view** (`str`, optional) \u2013 The view (front, back, top, bottom, left, right, free)\n\n - **scale** (`float`, optional) \u2013 To what size to scale the coordinates (which are normalized)\n\n - **alpha_blending** (`bool`, optional) \u2013 Whether to activate alpha blending (required for smoothCircle shader)\n\n - **style** (`Dict[str, Dict[str, Any]]`, optional) \u2013 The css styles to apply to the HTML elements\n\n```python\nadd_scatter(name: str, data: Union[dict, pandas.core.frame.DataFrame], \n mapping: dict = {'c': 'c', 'cs': 'cs', 'labels': 'labels', 's': 's', 'x': 'x', 'y': 'y', 'z': 'z'},\n colormap: Union[str, matplotlib.colors.Colormap] = 'plasma', shader: str = 'sphere',\n point_scale: float = 1.0, max_point_size: float = 100.0, fog_intensity: float = 0.0,\n saturation_limit: float = 0.2, categorical: bool = False, interactive: bool = True,\n has_legend: bool = False, legend_title: str = None, legend_labels: dict = None,\n min_legend_label: Union[str, float] = None, max_legend_label: Union[str, float] = None)\n```\n\nAdd a scatter layer to the plot.\n\n- **Parameters**\n\n - **name** (`str`) \u2013 The name of the layer\n\n - **data** (`dict` or `DataFrame`) \u2013 A Python dict or Pandas DataFrame containing the data\n\n* **Keyword Arguments**\n\n - **mapping** (`dict`, optional) \u2013 The keys which contain the data in the input dict or the column names in the pandas `DataFrame`\n\n - **colormap** (`str` or `Colormap`, optional) \u2013 The name of the colormap (can also be a matplotlib Colormap object)\n\n - **shader** (`str`, optional) \u2013 The name of the shader to use for the data point visualization\n\n - **point_scale** (`float`, optional) \u2013 The relative size of the data points\n\n - **max_point_size** (`int`, optional) \u2013 The maximum size of the data points when zooming in\n\n - **fog_intensity** (`float`, optional) \u2013 The intensity of the distance fog\n\n - **saturation_limit** (`float`, optional) \u2013 The minimum saturation to avoid \u201cgray soup\u201d\n\n - **categorical** (`bool`, optional) \u2013 Whether this scatter layer is categorical\n\n - **interactive** (`bool`, optional) \u2013 Whether this scatter layer is interactive\n\n - **has_legend** (`bool`, optional) \u2013 Whether or not to draw a legend\n\n - **legend_title** (`str`, optional) \u2013 The title of the legend\n\n - **legend_labels** (`dict`, optional) \u2013 A dict mapping values to legend labels\n\n - **min_legend_label** (`Union[str, float]`, option) \u2013 The label used for the miminum value in a ranged (non-categorical) legend\n\n - **max_legend_label** (`Union[str, float]`, option) \u2013 The label used for the maximum value in a ranged (non-categorical) legend\n\n```python\nadd_tree(name: str, data: Union[dict, pandas.core.frame.DataFrame],\n mapping: dict = {'c': 'c', 'from': 'from', 'to': 'to', 'x': 'x', 'y': 'y', 'z': 'z'},\n color: str = '#666666', colormap: Union[str, matplotlib.colors.Colormap] = 'plasma',\n fog_intensity: float = 0.0, point_helper: str = None)\n```\n\nAdd a tree layer to the plot.\n\n- **Parameters**\n\n - **name** (`str`) \u2013 The name of the layer\n\n - **data** (`dict` or `DataFrame`) \u2013 A Python dict or Pandas DataFrame containing the data\n\n* **Keyword Arguments**\n\n - **mapping** (`dict`, optional) \u2013 The keys which contain the data in the input dict or DataFrame\n\n - **color** (`str`, optional) \u2013 The default color of the tree\n\n - **colormap** (`str` or `Colormap`, optional) \u2013 The name of the colormap (can also be a matplotlib Colormap object)\n\n - **fog_intensity** (`float`, optional) \u2013 The intensity of the distance fog\n\n - **point_helper** (`str`, optional) \u2013 The name of the scatter layer to associate with this tree layer (the source of the coordinates)\n\n```python\ncreate_data()\n```\n\nReturns a JavaScript string defining a JavaScript object containing the data.\n\n- **Returns**\n\n JavaScript code defining an object containing the data\n\n* **Return type**\n\n `str`\n\n```python\ncreate_python_data()\n```\n\nReturns a Python dict containing the data\n\n- **Returns**\n\n The data defined in this Faerun instance\n\n* **Return type**\n\n `dict`\n\n```python\nstatic discrete_cmap(n_colors: int, base_cmap: str)\n```\n\nCreate an N-bin discrete colormap from the specified input map.\n\n- **Parameters**\n\n **n_colors** (`int`) \u2013 The number of discrete colors to generate\n\n* **Keyword Arguments**\n\n **base_cmap** (`str`) \u2013 The colormap on which to base the discrete map\n\n- **Returns**\n\n The discrete colormap\n\n* **Return type**\n\n `Colormap`\n\n```python\nget_min_max()\n```\n\nGet the minimum an maximum coordinates from this plotter instance\n\n- **Returns**\n\n The minimum and maximum coordinates\n\n* **Return type**\n\n `tuple`\n\n```python\nstatic in_notebook()\n```\n\nChecks whether the code is running in an ipython notebook.\n\n- **Returns**\n\n Whether the code is running in an ipython notebook\n\n* **Return type**\n\n `bool`\n\n```python\nplot(file_name: str = 'index', path: str = './', template: str = 'default')\n```\n\nPlots the data to an HTML / JS file.\n\n- **Keyword Arguments**\n\n - **file_name** (`str`, optional) \u2013 The name of the HTML / JS file\n\n - **path** (`str`, optional) \u2013 The path to which to write the HTML / JS file\n\n - **template** (`str`, optional) \u2013 The name of the template to use\n\n### Web\n\n```python\nfaerun.host(path: str, label_type: str = 'smiles', theme: str = 'light', title: str = 'Faerun',\n label_formatter: Callable[[str, int, str], str] = None,\n link_formatter: Callable[[str, int, str], str] = None, \n info: str = None, legend: bool = False, legend_title: str = 'Legend', view: str = 'front', \n search_index: int = 1)\n```\n\nStart a cherrypy server hosting a Faerun visualization.\n\n- **Parameters**\n\n **path** (`str`) \u2013 The path to the fearun data file\n\n* **Keyword Arguments**\n\n - **label_type** (`str`) \u2013 The type of the labels\n\n - **theme** (`str`) \u2013 The theme to use in the front-end\n\n - **title** (`str`) \u2013 The title of the HTML document\n\n - **label_formatter** (`Callable[[str, int, str], str]`) \u2013 A function used for formatting labels\n\n - **link_formatter** (`Callable[[str, int, str], str]`) \u2013 A function used for formatting links\n\n 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