├── ARES.pt ├── LICENSE ├── S_000041_026.pdb ├── __init__.py ├── batch_model.py ├── cg.py ├── data.py ├── data ├── train │ ├── 1csl │ │ ├── S_000530_minimize_003.pdb │ │ ├── S_001588_minimize_008.pdb │ │ ├── S_001962_minimize_005.pdb │ │ ├── S_002031_minimize_000.pdb │ │ └── S_002550_minimize_007.pdb │ ├── 1esy │ │ ├── S_000298_minimize_000.pdb │ │ ├── S_000383_minimize_004.pdb │ │ ├── S_000799_minimize_003.pdb │ │ ├── S_001469_minimize_007.pdb │ │ └── S_001990_minimize_002.pdb │ ├── 1kd5 │ │ ├── S_000072_minimize_004.pdb │ │ ├── S_000331_minimize_002.pdb │ │ ├── S_000339_minimize_005.pdb │ │ ├── S_000755_minimize_000.pdb │ │ └── S_000809_minimize_000.pdb │ ├── 1l2x │ │ ├── S_000682_minimize_006.pdb │ │ ├── S_000865_minimize_000.pdb │ │ ├── S_001183_minimize_000.pdb │ │ ├── S_001218_minimize_007.pdb │ │ └── S_001361_minimize_003.pdb │ ├── 1mhk │ │ ├── S_000273_minimize_003.pdb │ │ ├── S_000585_minimize_004.pdb │ │ ├── S_000827_minimize_003.pdb │ │ ├── S_000863_minimize_002.pdb │ │ └── S_001429_minimize_008.pdb │ ├── 1qwa │ │ ├── S_000327_minimize_005.pdb │ │ ├── S_000862_minimize_001.pdb │ │ ├── S_001241_minimize_004.pdb │ │ ├── S_001274_minimize_001.pdb │ │ └── S_001348_minimize_001.pdb │ ├── 255d │ │ ├── S_000581_minimize_005.pdb │ │ ├── S_000946_minimize_006.pdb │ │ ├── S_001180_minimize_008.pdb │ │ ├── S_001222_minimize_002.pdb │ │ └── S_001542_minimize_008.pdb │ ├── 283d │ │ ├── S_000415_minimize_006.pdb │ │ ├── S_000501_minimize_004.pdb │ │ ├── S_000669_minimize_009.pdb │ │ ├── S_001013_minimize_003.pdb │ │ └── S_002213_minimize_009.pdb │ ├── 28sp │ │ ├── S_000079_minimize_003.pdb │ │ ├── S_000084_minimize_005.pdb │ │ ├── S_000404_minimize_002.pdb │ │ ├── S_000604_minimize_002.pdb │ │ └── S_000913_minimize_002.pdb │ └── 2f88 │ │ ├── S_000066_minimize_008.pdb │ │ ├── S_000203_minimize_006.pdb │ │ ├── S_000285_minimize_005.pdb │ │ ├── S_000715_minimize_000.pdb │ │ └── S_001005_minimize_005.pdb └── val │ ├── 1a4d │ ├── S_000409_minimize_000.pdb │ ├── S_001066_minimize_004.pdb │ ├── S_001198_minimize_009.pdb │ ├── S_002163_minimize_008.pdb │ └── S_003312_minimize_007.pdb │ ├── 1i9x │ ├── S_000746_minimize_003.pdb │ ├── S_000909_minimize_005.pdb │ ├── S_001123_minimize_004.pdb │ ├── S_001284_minimize_008.pdb │ └── S_001672_minimize_001.pdb │ ├── 1kka │ ├── S_000969_minimize_005.pdb │ ├── S_001602_minimize_000.pdb │ ├── S_001789_minimize_001.pdb │ ├── S_001963_minimize_003.pdb │ └── S_003526_minimize_003.pdb │ └── 1q9a │ ├── S_000681_minimize_008.pdb │ ├── S_001016_minimize_001.pdb │ ├── S_001067_minimize_002.pdb │ ├── S_001893_minimize_005.pdb │ └── S_001900_minimize_008.pdb ├── model.py ├── predict.py ├── readme.md ├── requirements.txt ├── test.py ├── train.py └── utils.py /ARES.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/ARES.pt -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/LICENSE -------------------------------------------------------------------------------- /S_000041_026.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/S_000041_026.pdb -------------------------------------------------------------------------------- /__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/__init__.py -------------------------------------------------------------------------------- /batch_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/batch_model.py -------------------------------------------------------------------------------- /cg.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/cg.py -------------------------------------------------------------------------------- /data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data.py -------------------------------------------------------------------------------- /data/train/1csl/S_000530_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1csl/S_000530_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/1csl/S_001588_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1csl/S_001588_minimize_008.pdb -------------------------------------------------------------------------------- /data/train/1csl/S_001962_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1csl/S_001962_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/1csl/S_002031_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1csl/S_002031_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1csl/S_002550_minimize_007.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1csl/S_002550_minimize_007.pdb -------------------------------------------------------------------------------- /data/train/1esy/S_000298_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1esy/S_000298_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1esy/S_000383_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1esy/S_000383_minimize_004.pdb -------------------------------------------------------------------------------- /data/train/1esy/S_000799_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1esy/S_000799_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/1esy/S_001469_minimize_007.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1esy/S_001469_minimize_007.pdb -------------------------------------------------------------------------------- /data/train/1esy/S_001990_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1esy/S_001990_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/1kd5/S_000072_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1kd5/S_000072_minimize_004.pdb -------------------------------------------------------------------------------- /data/train/1kd5/S_000331_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1kd5/S_000331_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/1kd5/S_000339_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1kd5/S_000339_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/1kd5/S_000755_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1kd5/S_000755_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1kd5/S_000809_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1kd5/S_000809_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1l2x/S_000682_minimize_006.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1l2x/S_000682_minimize_006.pdb -------------------------------------------------------------------------------- /data/train/1l2x/S_000865_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1l2x/S_000865_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1l2x/S_001183_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1l2x/S_001183_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/1l2x/S_001218_minimize_007.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1l2x/S_001218_minimize_007.pdb -------------------------------------------------------------------------------- /data/train/1l2x/S_001361_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1l2x/S_001361_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/1mhk/S_000273_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1mhk/S_000273_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/1mhk/S_000585_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1mhk/S_000585_minimize_004.pdb -------------------------------------------------------------------------------- /data/train/1mhk/S_000827_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1mhk/S_000827_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/1mhk/S_000863_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1mhk/S_000863_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/1mhk/S_001429_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1mhk/S_001429_minimize_008.pdb -------------------------------------------------------------------------------- /data/train/1qwa/S_000327_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1qwa/S_000327_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/1qwa/S_000862_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1qwa/S_000862_minimize_001.pdb -------------------------------------------------------------------------------- /data/train/1qwa/S_001241_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1qwa/S_001241_minimize_004.pdb -------------------------------------------------------------------------------- /data/train/1qwa/S_001274_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1qwa/S_001274_minimize_001.pdb -------------------------------------------------------------------------------- /data/train/1qwa/S_001348_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/1qwa/S_001348_minimize_001.pdb -------------------------------------------------------------------------------- /data/train/255d/S_000581_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/255d/S_000581_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/255d/S_000946_minimize_006.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/255d/S_000946_minimize_006.pdb -------------------------------------------------------------------------------- /data/train/255d/S_001180_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/255d/S_001180_minimize_008.pdb -------------------------------------------------------------------------------- /data/train/255d/S_001222_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/255d/S_001222_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/255d/S_001542_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/255d/S_001542_minimize_008.pdb -------------------------------------------------------------------------------- /data/train/283d/S_000415_minimize_006.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/283d/S_000415_minimize_006.pdb -------------------------------------------------------------------------------- /data/train/283d/S_000501_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/283d/S_000501_minimize_004.pdb -------------------------------------------------------------------------------- /data/train/283d/S_000669_minimize_009.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/283d/S_000669_minimize_009.pdb -------------------------------------------------------------------------------- /data/train/283d/S_001013_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/283d/S_001013_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/283d/S_002213_minimize_009.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/283d/S_002213_minimize_009.pdb -------------------------------------------------------------------------------- /data/train/28sp/S_000079_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/28sp/S_000079_minimize_003.pdb -------------------------------------------------------------------------------- /data/train/28sp/S_000084_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/28sp/S_000084_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/28sp/S_000404_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/28sp/S_000404_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/28sp/S_000604_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/28sp/S_000604_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/28sp/S_000913_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/28sp/S_000913_minimize_002.pdb -------------------------------------------------------------------------------- /data/train/2f88/S_000066_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/2f88/S_000066_minimize_008.pdb -------------------------------------------------------------------------------- /data/train/2f88/S_000203_minimize_006.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/2f88/S_000203_minimize_006.pdb -------------------------------------------------------------------------------- /data/train/2f88/S_000285_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/2f88/S_000285_minimize_005.pdb -------------------------------------------------------------------------------- /data/train/2f88/S_000715_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/2f88/S_000715_minimize_000.pdb -------------------------------------------------------------------------------- /data/train/2f88/S_001005_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/train/2f88/S_001005_minimize_005.pdb -------------------------------------------------------------------------------- /data/val/1a4d/S_000409_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1a4d/S_000409_minimize_000.pdb -------------------------------------------------------------------------------- /data/val/1a4d/S_001066_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1a4d/S_001066_minimize_004.pdb -------------------------------------------------------------------------------- /data/val/1a4d/S_001198_minimize_009.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1a4d/S_001198_minimize_009.pdb -------------------------------------------------------------------------------- /data/val/1a4d/S_002163_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1a4d/S_002163_minimize_008.pdb -------------------------------------------------------------------------------- /data/val/1a4d/S_003312_minimize_007.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1a4d/S_003312_minimize_007.pdb -------------------------------------------------------------------------------- /data/val/1i9x/S_000746_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1i9x/S_000746_minimize_003.pdb -------------------------------------------------------------------------------- /data/val/1i9x/S_000909_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1i9x/S_000909_minimize_005.pdb -------------------------------------------------------------------------------- /data/val/1i9x/S_001123_minimize_004.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1i9x/S_001123_minimize_004.pdb -------------------------------------------------------------------------------- /data/val/1i9x/S_001284_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1i9x/S_001284_minimize_008.pdb -------------------------------------------------------------------------------- /data/val/1i9x/S_001672_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1i9x/S_001672_minimize_001.pdb -------------------------------------------------------------------------------- /data/val/1kka/S_000969_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1kka/S_000969_minimize_005.pdb -------------------------------------------------------------------------------- /data/val/1kka/S_001602_minimize_000.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1kka/S_001602_minimize_000.pdb -------------------------------------------------------------------------------- /data/val/1kka/S_001789_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1kka/S_001789_minimize_001.pdb -------------------------------------------------------------------------------- /data/val/1kka/S_001963_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1kka/S_001963_minimize_003.pdb -------------------------------------------------------------------------------- /data/val/1kka/S_003526_minimize_003.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1kka/S_003526_minimize_003.pdb -------------------------------------------------------------------------------- /data/val/1q9a/S_000681_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1q9a/S_000681_minimize_008.pdb -------------------------------------------------------------------------------- /data/val/1q9a/S_001016_minimize_001.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1q9a/S_001016_minimize_001.pdb -------------------------------------------------------------------------------- /data/val/1q9a/S_001067_minimize_002.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1q9a/S_001067_minimize_002.pdb -------------------------------------------------------------------------------- /data/val/1q9a/S_001893_minimize_005.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1q9a/S_001893_minimize_005.pdb -------------------------------------------------------------------------------- /data/val/1q9a/S_001900_minimize_008.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/data/val/1q9a/S_001900_minimize_008.pdb -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/model.py -------------------------------------------------------------------------------- /predict.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/predict.py -------------------------------------------------------------------------------- /readme.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/readme.md -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | einops 2 | e3nn 3 | numba -------------------------------------------------------------------------------- /test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/test.py -------------------------------------------------------------------------------- /train.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/train.py -------------------------------------------------------------------------------- /utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/wk989898/ARES-implement/HEAD/utils.py --------------------------------------------------------------------------------