FragHop: Fragments Hopping
The FragHop
(Fragments Hopping) is a Python package capable of replacing fragments in a ligand in a protein-ligand complex in order to generate a similar hit molecule.
The current supported fragment replacements are:
- Terminal Fragments
Examples
Protein-ligand complex with covalent interactions
python -m frag_hop.main data/TestingFiles/complexes/covalent.pdb data/TestingFiles/fragments/frag1.pdb -c1 N7-C2 -c2 C1-H4 --covalent
Protein-ligand complex with non-covalent interactions
python -m frag_hop.main data/TestingFiles/complexes/noncovalent.pdb data/TestingFiles/fragments/frag2.pdb -c1 C13-N2 -c2 C4-H8