This is the first release of CHEESE and it 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
- 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)
Google-images like responsive browsing of molecules. You can click on a molecule to see more similar ones.