ChemicalFingerprints

This is a simple java package that uses CDK library to extract fingerprint representations of chemicals from their SMILES strings.

How to use?

java -jar fingerprinter.jar inputfile option

java -jar fingerptinter.jar test.txt 2 (for Pubchem)

format your input file as,

ID < tab > SMILES

ID < tab > SMILES

Fingerprints

• Fingerprinter 0
• MACCS 1
• PubchemFingerprint 2
• ExtendedFingerprint 3