pyCaverDock: Python Implementation of the Popular Tool for Analysis of Ligand Transport with Advanced Caching and Batch Calculation Support.

Ondrej Vavra,Jakub Beranek,Jan Stourac,Martin Surkovsky,Jiri Filipovic,Jiri Damborsky,Jan Martinovic,David Bednar

Bioinformatics (Oxford, England)（2023）

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摘要

pyCaverDock API is implemented in Python 3 and is freely available with detailed documentation and practical examples at https://loschmidt.chemi.muni.cz/caverdock/.

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关键词

ligand transport,python implementation,pycaverdock,advanced caching

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