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Description

These scripts allow users to convert ligands with .mol2 extension to .pdbqt files, which are the input files for AutoDock Vina.
Scripts must be stored in the same directory as .mol2 files because they use getwd() (in R) and os.getcwd() (in Python) functions.
It is worth mentioning that users can freely edit strings to adjust scripts to convert various molecule files.

Dependencies

  1. Installed OpenBabel.

  2. Installed glue() package for R script:

    install.packages("glue")

References

  1. OpenBabel - OpenBabel Documentation