Calculates Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen compound libraries and to design new lead compounds.
<name>EBI maven repository</name>
Latest version of the project is available here in our GIT repo https://github.com/CS76/NP-Likeness
- Check for redundant structures in the dataset
- Standardisation of molecules (Removing counter ions and metals)
- Remove linear and ring sugars
- Generate atom signatures
- Calculate natural product likeness of a given molecule based on available open data of natural products
- SDF and SMILES for I/O
- Use your own in-house training set to calculate scores
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