├── .gitignore ├── LICENSE ├── README.md ├── cmd_calculation ├── README.md ├── example │ ├── 1F47.pdb │ ├── A11.mol2 │ ├── A11.pdb │ ├── md_protocol.yaml │ ├── msmd_config.sh │ ├── probe.conf │ └── protein.conf ├── msmd_mdrun.sh ├── msmd_preparation.sh ├── script │ ├── add_posredefine2top.py │ ├── addvirtatom2gro.py │ ├── addvirtatom2top.py │ ├── bash_functions.sh │ ├── combine_pmaps.py │ ├── convert_amber_to_gromacs.py │ ├── cosolvent_box_generation.py │ ├── gen_pmap.py │ ├── gromacs_preparation.py │ ├── mdrun.py │ ├── mdrun.sh │ ├── reorder_protein_resis.py │ ├── template_leap.in │ ├── template_mdrun.sh │ └── utilities │ │ ├── GridUtil.py │ │ ├── __init__.py │ │ ├── gromacs.py │ │ ├── logger.py │ │ └── util.py └── setting │ └── initialize.sh ├── cosolv_generator ├── README.md ├── cmpd_decomposition │ ├── Makefile │ ├── src │ │ ├── Atom.cc │ │ ├── Atom.hpp │ │ ├── AtomType.cc │ │ ├── AtomType.hpp │ │ ├── Converter.cc │ │ ├── Converter.hpp │ │ ├── Fragment.cc │ │ ├── Fragment.hpp │ │ ├── FragmentAtom.cc │ │ ├── FragmentAtom.hpp │ │ ├── FragmentEdge.cc │ │ ├── FragmentEdge.hpp │ │ ├── Molecule.cc │ │ ├── Molecule.hpp │ │ ├── MoleculeToFragments.cc │ │ ├── MoleculeToFragments.hpp │ │ ├── OBMolReader.cc │ │ ├── OBMolReader.hpp │ │ ├── UnionFindTree.cc │ │ ├── UnionFindTree.hpp │ │ ├── UnionFindTreeTest.cc │ │ ├── Vector3d.cc │ │ ├── Vector3d.hpp │ │ ├── common.hpp │ │ ├── decompose_main.cc │ │ ├── infile_reader.cc │ │ ├── infile_reader.hpp │ │ ├── log_writer_stream.cc │ │ ├── log_writer_stream.hpp │ │ ├── utils.cc │ │ └── utils.hpp │ └── testdata │ │ ├── G39.mol2 │ │ ├── G39fragment.sdf │ │ └── decomposition_test.in └── subst_filtering.ipynb └── scp_solver ├── Makefile ├── README.md ├── data ├── README.md ├── scp41.txt └── simnet_th075.txt └── src ├── beasley1990.cpp ├── beasley1990.hpp ├── const.hpp ├── main.cpp ├── problem.cpp ├── problem.hpp ├── state.cpp ├── state.hpp └── utils.hpp /.gitignore: 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