FragPELE Modes

Summary of all FragPele growing methods

HT Mode

This method works by specifying the inicial receptor-core pdb and a sdf file with the full ligand. All ligands must have molecule name

• frag_core: Core of the molecule we want to add fragments to. Required parameter

• frag_ligands: Sdf with the aimed grown ligands

• resname: Residue name of the frag_core ligand

• cpus: Cpus to use. Default: 48

• chain_core: Chain of the ligand core. Default: L

frag_core: "/home/daniel/PR_core.pdb"
frag_ligands: "/home/daniel/grown_ligands.sdf"
cpus: 48
chain_core: "L"

LT Mode

This method works by specifying the inicial receptor-core pdb and an input file that contains information of the where and what fragment to grow. The fragment need to be the chain L at the moment

• frag_core: Core of the molecule we want to add fragments to. Required parameter

• frag_input: Serie file with growing instructions. For more please refer here.

• cpus: Cpus to use. Default: 48

• chain_core: Chain of the ligand core. Default: L

frag_core: "/home/daniel/PR_core.pdb"
fag_input: "/home/daniel/serie_file.conf"
cpus: 48
chain_core: "L"