Welcome to mols2grid’s documentation!#

Contents

• 💡 Introduction
• 🐍 Installation
• 📜 Usage
• 🚀 Resources
• 👏 Acknowledgments
• 🎓 Citing
• ⚖ License

Notebooks

• Quickstart
• Customization
• Filtering
• Callbacks
  • Python
    • Basic print example
    • Displaying the 3D structure with py3Dmol
  • JavaScript
    • Basic JS example
    • Display a popup containing descriptors
    • Displaying the 3D structure with 3Dmol.js
    • Opening an external link

API Reference

• Simple usage
  • display()
  • save()
  • get_selection()
• MolGrid object
  • MolGrid
• Callbacks
  • external_link()
  • info()
  • make_popup_callback()
  • show_3d()
• Utilities
  • sdf_to_dataframe()

Indices and tables#

• Index

• Module Index

• Search Page