holoviews hover support for RDKit molobjects

hv.py

import numpy as np
import pandas as pd

from rdkit import Chem
from rdkit.Chem import Draw

from bokeh.models import HoverTool

import holoviews as hv

hv.notebook_extension("bokeh")

df = pd.DataFrame(
    dict(
        x=np.random.randint(0, 10, 10),
        y=np.random.randint(0, 10, 10),
        smiles=[x * "C" for x in range(10)],
    )
)
df["molobj"] = df.smiles.apply(
    lambda e: Chem.MolFromSmiles(e)
)


def embed_molobj_svg(molobj):
    svg_obj = Draw.MolsToGridImage(
        [molobj],
        molsPerRow=1,
        subImgSize=(200, 200),
        useSVG=True,
    )
    svg_html = f"""<img src='data:image/svg+xml;utf8,{svg_obj.data}'/>"""
    # print(svg_html)
    return svg_html


df["img"] = df["molobj"].apply(embed_molobj_svg)


def hover_cb(*arg):
    return HoverTool(
        tooltips=f"""
        <div>
            @img
        </div>
        """
    )


hover = hover_cb()

opts = dict(Scatter=dict(plot=dict(tools=[hover])))

scatter_plot = hv.Scatter(
    df, kdims=["x", "y"], vdims=["img"]
).opts(size=200)
figure = scatter_plot(opts)
figure

svg_test.py

import numpy as np
import pandas as pd

from rdkit import Chem
from rdkit.Chem import Draw

from bokeh.models import HoverTool

import holoviews as hv

hv.notebook_extension("bokeh")

df = pd.DataFrame(
    dict(
        x=np.random.randint(0, 10, 10),
        y=np.random.randint(0, 10, 10),
        smiles=[x * "C" for x in range(10)],
    )
)
df["molobj"] = df.smiles.apply(
    lambda e: Chem.MolFromSmiles(e)
)


def embed_molobj_svg(molobj):
    return f"""<img src='data:image/svg+xml,<svg xmlns="http://www.w3.org/2000/svg"/>'/>"""


df["img"] = df["molobj"].apply(embed_molobj_svg)


def hover_cb(*arg):
    return HoverTool(
        tooltips=f"""@img"""
    )


hover = hover_cb()

opts = dict(Scatter=dict(plot=dict(tools=[hover])))

scatter_plot = hv.Scatter(
    df, kdims=["x", "y"], vdims=["img"]
).opts(size=10)
figure = scatter_plot(opts)
figure