├── README.md ├── components ├── descriporConstruction │ ├── __pycache__ │ │ ├── dataProcess.cpython-36.pyc │ │ ├── fileOperation.cpython-36.pyc │ │ ├── gridConstruction.cpython-36.pyc │ │ └── modelConstruction.cpython-36.pyc │ ├── dataProcess.py │ ├── fileOperation.py │ ├── gridConstruction.py │ └── modelConstruction.py └── protein │ ├── __pycache__ │ ├── atomClass.cpython-36.pyc │ └── proteinClass.cpython-36.pyc │ ├── atomClass.py │ └── proteinClass.py ├── configure.py ├── data ├── data_raw │ ├── test │ │ ├── 1aiq_2 │ │ │ ├── protein.mol2 │ │ │ └── protein.pdbqt │ │ ├── 1bnq_1 │ │ │ ├── protein.mol2 │ │ │ └── protein.pdbqt │ │ ├── 1cg6_1 │ │ │ ├── protein.mol2 │ │ │ └── protein.pdbqt │ │ ├── 2ga2_1 │ │ │ ├── protein.mol2 │ │ │ └── protein.pdbqt │ │ └── 4qxm_3 │ │ │ ├── protein.mol2 │ │ │ └── protein.pdbqt │ ├── train │ │ ├── 1a4i_1 │ │ │ ├── protein.mol2 │ │ │ ├── protein.pdbqt │ │ │ └── site.mol2 │ │ ├── 1d7y_1 │ │ │ ├── protein.mol2 │ │ │ ├── protein.pdbqt │ │ │ └── site.mol2 │ │ ├── 3abx_1 │ │ │ ├── protein.mol2 │ │ │ ├── protein.pdbqt │ │ │ └── site.mol2 │ │ ├── 3oad_1 │ │ │ ├── protein.mol2 │ │ │ ├── protein.pdbqt │ │ │ └── site.mol2 │ │ └── 4xt5_1 │ │ │ ├── protein.mol2 │ │ │ ├── protein.pdbqt │ │ │ └── site.mol2 │ └── valid │ │ ├── 1a4l_2 │ │ ├── protein.mol2 │ │ ├── protein.pdbqt │ │ └── site.mol2 │ │ ├── 1j5i_1 │ │ ├── protein.mol2 │ │ ├── protein.pdbqt │ │ └── site.mol2 │ │ ├── 2e07_1 │ │ ├── protein.mol2 │ │ ├── protein.pdbqt │ │ └── site.mol2 │ │ ├── 3lut_1 │ │ ├── protein.mol2 │ │ ├── protein.pdbqt │ │ └── site.mol2 │ │ └── 4wuo_2 │ │ ├── protein.mol2 │ │ ├── protein.pdbqt │ │ └── site.mol2 └── feature │ ├── test │ ├── 1aiq_2 │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 1bnq_1 │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 1cg6_1 │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 2ga2_1 │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ └── 4qxm_3 │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── train │ ├── 1a4i_1 │ │ ├── center_position.npy │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 1d7y_1 │ │ ├── center_position.npy │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 3abx_1 │ │ ├── center_position.npy │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ ├── 3oad_1 │ │ ├── center_position.npy │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ └── 4xt5_1 │ │ ├── center_position.npy │ │ ├── coulomb.npy │ │ ├── hbond.npy │ │ ├── ligsite.npy │ │ └── vdw.npy │ └── valid │ ├── 1a4l_2 │ ├── center_position.npy │ ├── coulomb.npy │ ├── hbond.npy │ ├── ligsite.npy │ └── vdw.npy │ ├── 1j5i_1 │ ├── center_position.npy │ ├── coulomb.npy │ ├── hbond.npy │ ├── ligsite.npy │ └── vdw.npy │ ├── 2e07_1 │ ├── center_position.npy │ ├── coulomb.npy │ ├── hbond.npy │ ├── ligsite.npy │ └── vdw.npy │ ├── 3lut_1 │ ├── center_position.npy │ ├── coulomb.npy │ ├── hbond.npy │ ├── ligsite.npy │ └── vdw.npy │ └── 4wuo_2 │ ├── center_position.npy │ ├── coulomb.npy │ ├── hbond.npy │ ├── ligsite.npy │ └── vdw.npy ├── docs ├── figure1.jpg └── figure2.jpg ├── example └── 1c6y_1 │ ├── protein.mol2 │ └── protein.pdbqt ├── model └── model.h5 ├── predict.py ├── results ├── 1aiq_2_prediction.txt ├── 1bnq_1_prediction.txt ├── 1cg6_1_prediction.txt ├── 2ga2_1_prediction.txt └── 4qxm_3_prediction.txt ├── results_example └── result.txt └── train.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/595693085/ProteinDescriptor/HEAD/README.md -------------------------------------------------------------------------------- /components/descriporConstruction/__pycache__/dataProcess.cpython-36.pyc: -------------------------------------------------------------------------------- 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