Merge branch 'release/v1.1.6'

Author: wjm41

README.md

@@ -17,7 +17,6 @@ A readable walkthrough of how to use the package together with some useful examp
 
 ```sh
 pip install molplotly
-conda install rdkit
 ```
 
 ## Usage

molplotly/main.py

@@ -8,6 +8,7 @@
 import re
 
 import pandas as pd
+import numpy as np
 from dash import Input, Output, dcc, html, no_update
 from jupyter_dash import JupyterDash
 from pandas.core.groupby import DataFrameGroupBy
@@ -54,14 +55,14 @@ def find_grouping(
 ) -> tuple[DataFrameGroupBy, dict]:
 
     if fig.data[0].hovertemplate is not None:
-        col_names = re.findall(r"(.*?)=(?!%).*?<.*?>", fig.data[0].hovertemplate)
+        col_names = re.findall(r"(.*?)=.*?<.*?>", fig.data[0].hovertemplate)
         col_names = [re.sub(r"(.*)>", "", col_name) for col_name in col_names]
-        if set(col_names) != set(cols):
+        if set(cols).issubset(set(col_names)) is False:
             raise ValueError(
                 f"marker_col/color_col/facet_col is misspecified because the specified dataframe grouping names {cols} don't match the names in the plotly figure {col_names}.",
             )
 
-        df_grouped = df_data.groupby(col_names)
+        df_grouped = df_data.groupby(cols)
 
         str_groups = {}
         for name, group in df_grouped:
@@ -72,8 +73,20 @@ def find_grouping(
 
         curve_dict = {}
         for index, data in enumerate(fig.data):
-            curve_name = re.findall(r".*?=(?!%)(.*?)<.*?>", data.hovertemplate)
+            curve_name = re.findall(r".*?=(.*?)<.*?>", data.hovertemplate)
             curve_name = ", ".join(str(x) for x in curve_name)
+            if "%{x}" in curve_name:
+                unique_x_values = np.unique(data.x)
+                if len(unique_x_values) == 1:
+                    curve_name = curve_name.replace("%{x}", str(unique_x_values[0]))
+                else:
+                    curve_name = curve_name.replace(", %{x}", "")
+            if "%{y}" in curve_name:
+                unique_y_values = np.unique(data.y)
+                if len(unique_y_values) == 1:
+                    curve_name = curve_name.replace("%{y}", str(unique_y_values[0]))
+                else:
+                    curve_name = curve_name.replace(", %{y}", "")
             curve_dict[index] = str_groups[curve_name]
 
         return df_grouped, curve_dict
@@ -215,15 +228,15 @@ def add_molecules(
 
     if mol_col is not None and len(mol_col) > 1:
         menu = dcc.Dropdown(
-            options=[{"label": x, "value": x} for x in mol_col],
+            options=[{"label": x, "smiles_value": x} for x in mol_col],
             value=mol_col[0],
             multi=True,
             id="smiles-menu",
             placeholder="Select a mol column to display",
         )
     elif smiles_col is not None and len(smiles_col) > 1:
         menu = dcc.Dropdown(
-            options=[{"label": x, "value": x} for x in smiles_col],
+            options=[{"label": x, "smiles_value": x} for x in smiles_col],
             value=smiles_col[0],
             multi=True,
             id="smiles-menu",
@@ -251,21 +264,24 @@ def add_molecules(
             Output("graph-tooltip", "bbox"),
             Output("graph-tooltip", "children"),
         ],
-        inputs=[Input("graph-basic-2", "hoverData"), Input("smiles-menu", "value")],
+        inputs=[
+            Input("graph-basic-2", "hoverData"),
+            Input("smiles-menu", "smiles_value"),
+        ],
     )
-    def display_hover(hoverData, value):
+    def display_hover(hoverData, smiles_value):
         if hoverData is None:
             return False, no_update, no_update
 
-        if value is None:
+        if smiles_value is None:
             if mol_col is not None:
-                value = mol_col
+                smiles_value = mol_col
             elif smiles_col is not None:
-                value = smiles_col
-        if isinstance(value, str):
-            chosen_smiles = [value]
+                smiles_value = smiles_col
+        if isinstance(smiles_value, str):
+            chosen_smiles = [smiles_value]
         else:
-            chosen_smiles = value
+            chosen_smiles = smiles_value
 
         pt = hoverData["points"][0]
         bbox = pt["bbox"]
@@ -330,7 +346,7 @@ def display_hover(hoverData, value):
                 )
 
         if title_col is not None:
-            title = df_row[title_col].astype(str)
+            title = str(df_row[title_col])
             if title_col in caption_transform:
                 title = caption_transform[title_col](title)
 

setup.py

@@ -2,7 +2,7 @@
 
 setup(
     name="molplotly",
-    version="1.1.5",
+    version="1.1.6",
     description="plotly add-on to render molecule images on mouseover",
     long_description=open("README.md").read(),
     long_description_content_type="text/markdown",
@@ -15,6 +15,7 @@
         "werkzeug>=2.0.0",
         "jupyter-dash>=0.4.2",
         "plotly>=5.0.0",
+        "rdkit-pypi>=2021.9.4",
         "pandas",
         "ipykernel",
         "nbformat",
@@ -29,3 +30,5 @@
         "Programming Language :: Python :: 3",
     ],
 )
+
+# TODO - change link in blog

setup_pip.py

@@ -10,20 +10,21 @@
 setup(
     name="molplotly",
     packages=["molplotly"],
-    version="1.1.5",
+    version="1.1.6",
     license="Apache License, Version 2.0",
     description="molplotly is an add-on to plotly built on RDKit which allows 2D images of molecules to be shown in scatterplots when hovering over the datapoints.",
     long_description=long_description,
     long_description_content_type="text/markdown",
     author="William McCorkindale",
     author_email="wjm41@cam.ac.uk",
     url="https://github.com/wjm41/molplotly",
-    download_url="https://github.com/wjm41/molplotly/archive/refs/tags/v1.1.4.tar.gz",
+    download_url="https://github.com/wjm41/molplotly/archive/refs/tags/v1.1.6.tar.gz",
     install_requires=[
         "dash>=2.0.0",
         "werkzeug>=2.0.0",
         "jupyter-dash>=0.4.2",
         "plotly>=5.0.0",
+        "rdkit-pypi>=2021.9.4",
         "pandas",
         "ipykernel",
         "nbformat",