Molecular fingerprint

A molecular fingerprint is abstract representation of a molecule and it can be described as any vector of continuous, discrete or categorical (such as 0 and 1) numerical values.

There are various types of fingerprints such as substructure key-based, topological, embedding fingerprints and so on. These lists are various fingerprints:

• SMILES
• Extended connectivity fingerprint
• Mol2vec
• Neural graph fingerprint
• MACCS