https://github.com/hkmztrk/chemicalfingerprints

https://github.com/hkmztrk/chemicalfingerprints

Last synced: 14 days ago
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• Host: GitHub
• URL: https://github.com/hkmztrk/chemicalfingerprints
• Owner: hkmztrk
• Created: 2017-06-07T20:54:16.000Z (over 7 years ago)
• Default Branch: master
• Last Pushed: 2017-06-09T11:32:37.000Z (over 7 years ago)
• Last Synced: 2024-11-09T09:43:44.474Z (2 months ago)
• Size: 14.8 MB
• Stars: 0
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# ChemicalFingerprints

This is a simple java package that uses [CDK](https://cdk.github.io/) 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](https://cdk.github.io/)  0

*  [MACCS](https://cdk.github.io/) 1

*  [PubchemFingerprint](https://cdk.github.io/) 2

*  [ExtendedFingerprint](https://cdk.github.io/) 3