/frag_hop

FragHop (Fragment hopping) is a Python tool capable of replacing a fragment in a ligand in order to generate a similar molecule.

Primary LanguagePythonMIT LicenseMIT

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