Post-Virtual-Screening-Filter

Script created to evaluate and select the ligands that interact with specific amino acids after a virtual screening by molecular docking in an autonomous way. User instructions: The user must create two folders in the chosen directory, along with the codes presented here. One of the folders should be named as "target" where it should contain the target structure in PDB format. Another folder should be named "ligand" and must contain the molecules resulting from the docking. The formats can be "sdf" or "mol2", however, they must be changed as indicated in the code "lingand_complex_preparation.py".