RDkit integration via pandas dataframe

Using Streamlit
4

Hi! I was trying to draw molecules as well in another question. The solution I have found so far is to convert molecules to PNG with RDKit:

import base64
import io

import pandas as pd
import rdkit
import rdkit.Chem
import rdkit.Chem.Draw
import streamlit as st


@st.cache_data
def smi_to_png(smi: str) -> str:
    """Returns molecular image as data URI."""
    mol = rdkit.Chem.MolFromSmiles(smi)
    pil_image = rdkit.Chem.Draw.MolToImage(mol)

    with io.BytesIO() as buffer:
        pil_image.save(buffer, "png")
        data = base64.encodebytes(buffer.getvalue()).decode("utf-8")

    return f"data:image/png;base64,{data}"


df = pd.DataFrame({"smiles": ["CCCNC", "CCC", "CCCCC"]})

df["img"] = df["smiles"].apply(smi_to_png)

st.dataframe(df, column_config={"img": st.column_config.ImageColumn()})

Screenshot

The image produced by column_config is quite small, but there might be some options to adjust it.