Easy-to-Use Molecular Voxelization Tool

👋 Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz

When calculating the protein-ligand complex system, it is necessary to add an appropriate force field to the ligand. One effective method is to use the CGenFF service, but it was found that this function does not support the alkyne/alkene structure, so a script was written to use GAFF to process small molecules.

A repository for backing of simulation input files.