How to Build a Plugin for OpenAD
In this tutorial, we'll build an OpenAD plugin from start to finish, allowing you to calculate different types of fingerprints of a molecule using RDKit.
Tutorialsยง
Newcomers
If you're new to OpenAD, we highly recommend to take our our 3-step demo on Google Colab.
How to Import Proteins from the Protein Data Bank
Learn how to use OpenAD to easily import protein data from the RCSB Protein Data Bank using a protein's PDB ID or FASTA string.
How to Visualize Proteins in Jupyter Notebook
Learn how to use OpenAD to visualize proteins and other macromolecules from:
- FASTA strings
- PDB or CIF files
How to Generate Molecule Properties & Visualize the Results
Learn how to use OpenAD in a terminal or Jupyter Notebook to load, organize, visualize and triage your molecule sets.
How to Use the Molecule Working Set
Your molecule working set (MWS) is an in-memory list of small molecules that is the subject of your calculations and manipulations.
Visualizing Molecules in Jupyter Notebook from a List or DataFrame
Learn how to use OpenAD in Juptyter Notebook to visualize a list of SMILES or InChI strings.
How to Visualize SDF files and Other Molecular File Formats
Learn how to use OpenAD to visualize the contents of different molecular file formats in a convenient molecule grid.
Supported file formats are SDF, CSV, SMI and MOL.
How to Visualize a Molecule in Jupyter Notebook
Learn how to use OpenAD to visualize a molecule in 2D and 3D from a SMILES, InChI, InChIKey, name or PubChem ID.
REINVENT4 Molecular Discovery App Now Available via OpenAD
The REINVENT4 molecular discovery tool has recently been incorporated into the Open Accelerated Discovery (OpenAD) framework by use of the OpenAD Service Utilities.
What is OpenAD?
OpenAD is a technical framework for molecular discovery. A new approach for providing easy access to machine learning tools for computational chemists. Since it is so unique, explaining what it is can sometimes be challenging.