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FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks

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FPKit

FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks.

Support for molecular fingerprint types implemented in the cinfony cheminformatics toolkit was added in the current version.

Installation

Just place anywhere in your PYTHONPATH, or update your PYTHONPATH to include the fpkit folder.

See usage tips in the example iPyNotebook.

Citation

If you use FPKit in your research, please cite our work: Rácz et al. J. Cheminformatics 10:48, 2018

If you use the Check-All-That-Apply (CATA) workflow, please cite the corresponding work: Gere et al. Foods 10(5):1123, 2021

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