Ligand preparation and library design

This directory contains 2 workflows.

IconBioisostere replacement 

Replaces functional groups of each input ligand with bioisosteres, generating all the single replacements, and creates a new LiveReport for each input […]

IconProtonation forms 

Generates protonation forms with Epik and adds a new column with the structure of the most probable form. [32679] 21.2.0 See more details on […]