cnotebook 1.0.1

Chemistry visualization in Jupyter Notebooks with the OpenEye Toolkits

CNotebook - Chemistry Visualization for Jupyter & Marimo

Author: Scott Arne Johnson ([e-mail])

CNotebook provides ergonomic chemistry visualization in Jupyter Notebooks and Marimo with the OpenEye Toolkits. Simply import the package and your molecular data will be automatically rendered as beautiful chemical structures - no additional configuration required!

🚀 Quick Start

Installation

pip install cnotebook

Prerequisites: Requires OpenEye Toolkits and oepandas to be installed and properly licensed.

Basic Usage

import cnotebook
from openeye import oechem

# Create a molecule
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "n1cnccc1")

# Display it - automatically renders as a chemical structure!
mol

That's it! CNotebook automatically registers formatters so that OpenEye molecule objects display as chemical structures instead of cryptic text representations.

📚 Features

✨ Automatic Rendering

• Zero Configuration: Just import and go - molecules automatically render as structures
• Multiple Formats: Supports both Jupyter Notebooks and Marimo environments
• Smart Detection: Automatically detects your notebook environment

🧪 Molecule Support

• OEMol Objects: Direct rendering of oechem.OEMolBase derived objects
• OE2DMolDisplay: Advanced rendering with custom depiction options
• Pandas Integration: Seamless rendering in DataFrames with oepandas

🎨 Visualization Options

• Multiple Formats: PNG (default) or SVG output
• Customizable Sizing: Configurable width, height, and scaling
• Grid Layouts: Multi-molecule grid displays
• Substructure Highlighting: SMARTS pattern highlighting
• Molecular Alignment: Align molecules to reference structures

📊 Pandas Integration

• DataFrame Rendering: Automatic molecule column detection and rendering
• Column Highlighting: Highlight different patterns per row
• Alignment Tools: Align molecular depictions in DataFrames
• Fingerprint Similarity: Visual similarity coloring
• Property Calculation: Chemistry-aware DataFrame operations

🛠️ Environment Support

Jupyter Notebooks

CNotebook automatically integrates with Jupyter when imported:

import cnotebook
import pandas as pd
from openeye import oechem

# Molecules will automatically render in cells
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "CCO")
mol  # Displays as chemical structure

Marimo

CNotebook provides seamless Marimo integration:

import marimo as mo
import cnotebook
from openeye import oechem

# Create and display molecules
mol = oechem.OEGraphMol()
oechem.OESmilesToMol(mol, "c1ccccc1")
mol  # Automatically renders as PNG for Marimo compatibility

📖 Advanced Usage

Rendering Configuration

# Access global rendering context
ctx = cnotebook.cnotebook_context.get()

# Customize rendering options
ctx.width = 300
ctx.height = 300
ctx.image_format = "svg"  # Use SVG instead of PNG
ctx.max_width = 600      # Prevent oversized molecules

# Reset to defaults
ctx.reset()

Molecule Grids

# Display multiple molecules in a grid
molecules = [mol1, mol2, mol3, mol4]
cnotebook.render_molecule_grid(
    molecules,
    ncols=2,
    smarts="c1ccccc1",  # Highlight benzene rings
    scale=0.8
)

Pandas DataFrame Integration

import oepandas as oepd
import pandas as pd

# Create DataFrame with SMILES
df = pd.DataFrame({
    "Name": ["Benzene", "Pyridine", "Pyrimidine"],
    "SMILES": ["c1ccccc1", "c1cnccc1", "n1cnccc1"]
})

# Convert to molecules
df.as_molecule("SMILES", inplace=True)

# DataFrame automatically renders molecules as structures
df  # Molecule column shows chemical structures!

# Add substructure highlighting
df.SMILES.highlight("c1ccccc1")  # Highlight aromatic rings
df

# Align molecules to a reference
df.SMILES.align_depictions("first")  # Align to first molecule
df

Substructure Highlighting

# Highlight SMARTS patterns
df["Pattern"] = ["cc", "cnc", "ncn"]
df.highlight_using_column("Molecule", "Pattern", inplace=True)
df  # Shows molecules with different highlights per row

Fingerprint Similarity

# Color molecules by fingerprint similarity
reference_mol = oechem.OEGraphMol()
oechem.OESmilesToMol(reference_mol, "c1ccc(N)cc1")

df.fingerprint_similarity("Molecule", reference_mol, inplace=True)
df  # Shows similarity coloring and Tanimoto coefficients

📁 Demo Notebooks

Explore comprehensive examples in the demos/ directory:

Small_Molecules.ipynb

Complete CNotebook Tutorial - Comprehensive guide covering:

• Basic molecule rendering and display options
• OE2DMolDisplay objects with custom styling
• Molecule grid layouts with highlighting
• Advanced rendering configuration
• Pandas DataFrame integration with oepandas
• Substructure highlighting and SMARTS patterns
• Column-based highlighting with different patterns per row
• Molecular alignment techniques
• Fingerprint similarity visualization
• Empty and invalid molecule handling

SVGs.ipynb

SVG Rendering Guide - Learn how to:

• Switch from PNG to SVG output format
• Benefits and trade-offs of SVG vs PNG
• High-quality crisp molecular graphics
• SVG compatibility considerations

🔧 Configuration Options

Global Context Settings

ctx = cnotebook.cnotebook_context.get()

# Image dimensions
ctx.width = 250          # Default width in pixels
ctx.height = 250         # Default height in pixels
ctx.max_width = 1200     # Maximum width (prevents oversized molecules)
ctx.max_height = 800     # Maximum height

# Output format
ctx.image_format = "png"  # or "svg"

# Display options
ctx.scale = 1.0          # Scaling factor

Environment-Specific Behavior

• Jupyter: Supports both PNG and SVG formats
• Marimo: Automatically uses PNG format for compatibility
• Console: Falls back to string representations

🤝 Contributing

We welcome contributions! Please ensure your code:

• Follows existing code style and conventions
• Includes appropriate tests
• Works with both Jupyter and Marimo environments
• Maintains compatibility with OpenEye Toolkits

📄 License

This project is licensed under the MIT License. See the LICENSE file for details.

🐛 Issues & Support

For bug reports, feature requests, or general support, please open an issue on GitHub or contact the author at [e-mail].

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CNotebook makes chemical data visualization effortless. Import once, visualize everywhere! 🧬✨