Merge branch 'release/v1.1.6'

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="[email protected]",
  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",