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Natural product likeness calculator

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.

Maven dependancy:


uk.ac.ebi.cheminformatics
NP-Likeness
2.1

Required repository:



ebi-repo
EBI maven repository
http://www.ebi.ac.uk/~maven/m2repo

false


Latest version of the project is available here in our GIT repo https://github.com/CS76/NP-Likeness

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Website https://np-likeness.sourceforge.io/
Tags
License
Features
  • 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