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Getting Started

The current release of CHEESE Search supports the following features:

  • Similarity search using different metrics and filters.
  • Google image search like interface.
  • Ultrafast property prediction with high accuracy.

Search bar options

CHEESE Search bar has the following options:

  • Search by SMILES - search by SMILES string
  • Draw Structure - draw a molecule and search by it
  • Fetch random molecule - fetch a random molecule from the database to search by it


For detailed description please see "Similarity metrics" tab:

  • 2D Fingerprint - search by 2D fingerprint similarity
  • 3D Shape - search by 3D shape similarity
  • 3D Electrostatic - search by 3D electrostatic similarity
  • 3D Shape-Electrostatic - search by 3D shape-electrostatic similarity
  • Consensus - search by consensus of all 2D, 3D shape, 3D electrostatic and 3D shape-electrostatic similarities weighted equally

Search quality

  • Number of results - number of nearest neighbors to return
  • Search type - Fast, Accurate or Very accurate (the more accurate the slower the search, but the search recall is higher)

Browsing molecules

Google-images like responsive browsing of molecules. You can click on a molecule to see more similar ones.