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Updated docs describing input parameters
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‎README.md‎

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# molplotly
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<!-- TODO tests -->
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[![Powered by RDKit](https://img.shields.io/static/v1?label=Powered%20by&message=RDKit&color=3838ff&style=flat&logo=data:image/x-icon;base64,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)](https://www.rdkit.org/)
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[![PyPI version](https://img.shields.io/pypi/v/molplotly)](https://pypi.python.org/pypi/molplotly)
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#### Input parameters
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<!-- TODO update params -->
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- `fig` : plotly.graph_objects.Figure object\
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a plotly figure object containing datapoints plotted from df
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a plotly figure object containing datapoints plotted from `df`.
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- `df` : pandas.DataFrame object\
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a pandas dataframe that contains the data plotted in fig
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a pandas dataframe that contains the data plotted in `fig`.
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- `smiles_col` : str, optional\
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name of the column in df containing the smiles plotted in fig (default 'SMILES')
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name of the column in df containing the smiles plotted in `fig` (default 'SMILES').
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- `show_img` : bool, optional\
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whether or not to generate the molecule image in the dash app (default True)
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whether or not to generate the molecule image in the dash app (default True).
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- `svg_size` : float, optional
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the size in pixels of the molecule drawing (default 200).
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- `alpha` : float, optional\
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the transparency of the hoverbox, 0 for full transparency 1 for full opaqueness (default 0.7).
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- `mol_alpha` : float, optional\
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the transparency of the SVG molecule image, 0 for full transparency 1 for full opaqueness (default 0.7).
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- `title_col` : str, optional\
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name of the column in df to be used as the title entry in the hover box (default None)
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name of the column in df to be used as the title entry in the hover box (default None).
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- `show_coords` : bool, optional\
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whether or not to show the coordinates of the data point in the hover box (default True)
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whether or not to show the coordinates of the data point in the hover box (default True).
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- `caption_cols` : list, optional\
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list of column names in df to be included in the hover box (default None)
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list of column names in df to be included in the hover box (default None).
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- `caption_transform` : dict, optional\
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Functions applied to specific items in all cells. The dict must follow a key: function structure where the key must correspond to one of the columns in subset or tooltip. (default {})
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Functions applied to captions for formatting. The dict must follow a key: function structure where the key must correspond to one of the columns in subset or tooltip (default {}).
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- `color_col` : str, optional\
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name of the column in df that is used to color the datapoints in df - necessary when there is discrete conditional coloring (default None)
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name of the column in df that is used to color the datapoints in df - necessary when there is discrete conditional coloring (default None).
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- `marker_col` : str, optional\
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name of the column in df that is used to determine the marker shape of the datapoints in df (default None).
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- `wrap` : bool, optional\
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whether or not to wrap the title text to multiple lines if the length of the text is too long (default True)
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whether or not to wrap the title text to multiple lines if the length of the text is too long (default True).
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- `wraplen` : int, optional\
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the threshold length of the title text before wrapping begins - adjust when changing the width of the hover box (default 20)
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the threshold length of the title text before wrapping begins - adjust when changing the width of the hover box (default 20).
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- `width` : int, optional\
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the width in pixels of the hover box (default 150)
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the width in pixels of the hover box (default 150).
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- `fontfamily` : str, optional\
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the font family used in the hover box (default 'Arial')
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the font family used in the hover box (default 'Arial').
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- `fontsize` : int, optional\
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the font size used in the hover box - the font of the title line is fontsize+2 (default 12)
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the font size used in the hover box - the font of the title line is fontsize+2 (default 12).
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#### Output parameters
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‎molplotly/main.py‎

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Attributes
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----------
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fig : plotly.graph_objects.Figure object
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a plotly figure object containing datapoints plotted from df
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a plotly figure object containing datapoints plotted from df.
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df : pandas.DataFrame object
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a pandas dataframe that contains the data plotted in fig
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a pandas dataframe that contains the data plotted in fig.
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smiles_col : str|list[str], optional
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name of the column in df containing the smiles plotted in fig (default 'SMILES').
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If provided as a list, will add a slider to choose which column is used for rendering the structures.
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show_img : bool, optional
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whether or not to generate the molecule image in the dash app (default True)
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whether or not to generate the molecule image in the dash app (default True).
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svg_size : float, optional
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the size in pixels of the molecule drawing (default 200).
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alpha : float, optional
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the transparency of the hoverbox, 0 for full transparency 1 for full opaqueness (default 0.7).
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mol_alpha : float, optional
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the transparency of the SVG molecule image, 0 for full transparency 1 for full opaqueness (default 0.7).
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title_col : str, optional
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name of the column in df to be used as the title entry in the hover box (default None)
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name of the column in df to be used as the title entry in the hover box (default None).
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show_coords : bool, optional
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whether or not to show the coordinates of the data point in the hover box (default True)
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whether or not to show the coordinates of the data point in the hover box (default True).
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caption_cols : list, optional
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list of column names in df to be included in the hover box (default None)
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list of column names in df to be included in the hover box (default None).
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caption_transform : dict, optional
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Functions applied to specific items in all cells. The dict must follow a key: function structure where
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the key must correspond to one of the columns in subset or tooltip. (default {})
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the key must correspond to one of the columns in subset or tooltip (default {}).
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color_col : str, optional
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name of the column in df that is used to color the datapoints in df - necessary when there is discrete conditional coloring (default None)
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name of the column in df that is used to color the datapoints in df - necessary when there is discrete conditional coloring (default None).
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marker_col : str, optional
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name of the column in df that is used to determine the marker shape of the datapoints in df (default None).
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wrap : bool, optional
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whether or not to wrap the title text to multiple lines if the length of the text is too long (default True)
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whether or not to wrap the title text to multiple lines if the length of the text is too long (default True).
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wraplen : int, optional
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the threshold length of the title text before wrapping begins - adjust when changing the width of the hover box (default 20)
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the threshold length of the title text before wrapping begins - adjust when changing the width of the hover box (default 20).
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width : int, optional
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the width in pixels of the hover box (default 150)
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the width in pixels of the hover box (default 150).
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fontfamily : str, optional
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the font family used in the hover box (default 'Arial')
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the font family used in the hover box (default 'Arial').
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fontsize : int, optional
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the font size used in the hover box - the font of the title line is fontsize+2 (default 12)
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the font size used in the hover box - the font of the title line is fontsize+2 (default 12).
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"""
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fig.update_traces(hoverinfo="none", hovertemplate=None)
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df_data = df.copy()
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if color_col is not None:
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df_data[color_col] = df_data[color_col].astype(str)
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if marker_col is not None:
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df_data[marker_col] = df_data[marker_col].astype(str)
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if len(fig.data) != 1:
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colors = {index: x.marker["color"] for index, x in enumerate(fig.data)}
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)
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else:
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colors = {0: "black"}
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app = JupyterDash(__name__)
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if isinstance(smiles_col, str):
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smiles_col = [smiles_col]

‎tests/README.md‎

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# Tests
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Placeholder - tests will be added in future.
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<!-- TODO - add tests -->

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