├── 4hqr.pdb ├── DeepCoSI.yml ├── README.md ├── codes ├── DeepCoSI_GraphGenerate.py ├── DeepCoSI_Model.py ├── DeepCoSI_Train.py ├── DeepCoSI_model.pth ├── DeepCoSI_model_v1.pth ├── DeepCoSI_prediction.py ├── MyUtils_V4.py └── __pycache__ │ ├── DeepCoSI_GraphGenerate.cpython-36.pyc │ ├── DeepCoSI_Model.cpython-36.pyc │ ├── MyUtils_V4.cpython-36.pyc │ └── multi_graphs.cpython-36.pyc ├── deepcosi.jpg └── example ├── RDKit_mols ├── 1000_0 ├── 1001_0 ├── 1009_0 ├── 1016_0 ├── 1052_0 ├── 1054_0 ├── 1069_0 ├── 1090_0 ├── 1097_0 ├── 1112_0 ├── 115_0 ├── 1189_0 ├── 1204_1 ├── 1209_0 ├── 121_1 ├── 1221_0 ├── 1224_0 ├── 1258_1 ├── 126_0 ├── 1292_0 ├── 1336_0 ├── 133_1 ├── 138_0 ├── 1398_0 ├── 1422_0 ├── 143_0 ├── 1447_0 ├── 1534_1 ├── 1543_0 ├── 1572_0 ├── 1644_0 ├── 1658_0 ├── 1668_0 ├── 1671_0 ├── 1686_0 ├── 168_0 ├── 1702_1 ├── 1792_0 ├── 1799_0 ├── 1816_0 ├── 1929_0 ├── 1945_0 ├── 1954_0 ├── 1956_0 ├── 1989_0 ├── 2033_0 ├── 2047_0 ├── 2055_0 ├── 2062_0 ├── 206_0 ├── 2073_0 ├── 2084_0 ├── 2112_0 ├── 2130_0 ├── 2135_0 ├── 2237_1 ├── 2265_1 ├── 2276_1 ├── 2292_0 ├── 2306_0 ├── 2325_0 ├── 2342_0 ├── 2360_0 ├── 2371_0 ├── 2430_0 ├── 243_0 ├── 2545_0 ├── 2559_0 ├── 2577_0 ├── 2587_0 ├── 2608_0 ├── 263_1 ├── 2663_0 ├── 2720_0 ├── 2723_1 ├── 2772_0 ├── 277_0 ├── 280_0 ├── 2851_0 ├── 2864_1 ├── 2866_0 ├── 2887_0 ├── 2913_0 ├── 2917_0 ├── 2925_0 ├── 2928_0 ├── 2939_0 ├── 2952_1 ├── 2956_0 ├── 296_0 ├── 2970_1 ├── 2979_1 ├── 3017_0 ├── 3043_0 ├── 3049_1 ├── 3059_1 ├── 3063_0 ├── 306_0 ├── 3070_0 ├── 3083_1 ├── 3092_1 ├── 3102_0 ├── 3126_0 ├── 3127_0 ├── 315_0 ├── 3199_0 ├── 3228_0 ├── 323_0 ├── 3355_0 ├── 3378_0 ├── 3403_0 ├── 340_0 ├── 3418_0 ├── 3430_0 ├── 3431_0 ├── 3445_0 ├── 344_0 ├── 3457_0 ├── 3459_0 ├── 3476_0 ├── 3491_1 ├── 3495_0 ├── 3499_0 ├── 3516_0 ├── 3568_0 ├── 3573_0 ├── 3575_1 ├── 3597_0 ├── 3611_0 ├── 365_0 ├── 3672_0 ├── 367_0 ├── 3706_0 ├── 3726_0 ├── 3738_0 ├── 3778_1 ├── 3800_0 ├── 3801_1 ├── 3812_0 ├── 3827_0 ├── 3859_0 ├── 3888_1 ├── 3901_0 ├── 3919_0 ├── 3933_0 ├── 394_0 ├── 3968_0 ├── 3981_0 ├── 3993_0 ├── 4008_1 ├── 4012_0 ├── 4050_1 ├── 4062_0 ├── 4090_0 ├── 4098_0 ├── 4126_1 ├── 4155_0 ├── 4174_0 ├── 4175_0 ├── 4192_0 ├── 4194_0 ├── 4227_0 ├── 4228_1 ├── 4232_0 ├── 4264_0 ├── 4273_0 ├── 4275_1 ├── 4299_0 ├── 4337_0 ├── 4374_0 ├── 4415_0 ├── 4422_0 ├── 4426_0 ├── 4440_0 ├── 4484_0 ├── 4504_0 ├── 4537_1 ├── 4565_1 ├── 4581_0 ├── 4583_0 ├── 4587_0 ├── 4599_0 ├── 4623_0 ├── 4644_0 ├── 4658_1 ├── 4681_0 ├── 4719_0 ├── 4727_0 ├── 4731_0 ├── 4732_0 ├── 4792_0 ├── 479_0 ├── 481_0 ├── 4821_0 ├── 4833_0 ├── 4905_0 ├── 4913_0 ├── 4934_0 ├── 4944_0 ├── 4948_0 ├── 4978_0 ├── 4992_0 ├── 4998_0 ├── 5009_0 ├── 5015_0 ├── 5021_1 ├── 5041_0 ├── 5082_0 ├── 5094_0 ├── 5159_0 ├── 5179_0 ├── 5227_0 ├── 5260_0 ├── 5288_0 ├── 5294_1 ├── 5332_0 ├── 5373_0 ├── 5375_0 ├── 5386_0 ├── 53_0 ├── 5405_1 ├── 5437_0 ├── 543_0 ├── 5456_1 ├── 5507_0 ├── 5527_0 ├── 554_0 ├── 5550_0 ├── 5562_0 ├── 5572_0 ├── 5578_0 ├── 5582_0 ├── 5591_0 ├── 5592_0 ├── 5608_0 ├── 5665_0 ├── 5696_0 ├── 5759_0 ├── 5801_0 ├── 5806_0 ├── 5817_0 ├── 5825_1 ├── 583_0 ├── 5840_0 ├── 5850_0 ├── 5852_0 ├── 5862_0 ├── 5930_1 ├── 5934_0 ├── 5943_0 ├── 5955_0 ├── 5983_0 ├── 5984_0 ├── 5987_0 ├── 6014_1 ├── 6026_0 ├── 6043_0 ├── 6047_0 ├── 6050_0 ├── 6135_0 ├── 613_0 ├── 6163_0 ├── 6187_0 ├── 6253_0 ├── 6277_0 ├── 6279_0 ├── 6294_0 ├── 6309_0 ├── 6328_0 ├── 6379_0 ├── 6380_0 ├── 641_0 ├── 6440_0 ├── 6450_0 ├── 6459_1 ├── 6502_0 ├── 6503_0 ├── 6527_0 ├── 6544_0 ├── 654_0 ├── 6554_0 ├── 6582_0 ├── 6649_0 ├── 6658_0 ├── 6659_0 ├── 6667_0 ├── 6689_0 ├── 6722_0 ├── 6732_0 ├── 6747_1 ├── 6764_0 ├── 6770_0 ├── 6771_1 ├── 6785_0 ├── 6801_1 ├── 6811_0 ├── 6830_0 ├── 6962_1 ├── 6974_1 ├── 6988_0 ├── 6990_0 ├── 6991_0 ├── 7000_0 ├── 7018_0 ├── 7048_0 ├── 7070_1 ├── 7085_0 ├── 7089_0 ├── 710_0 ├── 7112_0 ├── 7119_0 ├── 7127_0 ├── 7135_0 ├── 7158_0 ├── 7169_0 ├── 7171_0 ├── 719_0 ├── 7248_0 ├── 7261_0 ├── 729_0 ├── 7377_0 ├── 7385_1 ├── 7399_0 ├── 7408_0 ├── 7421_0 ├── 7430_0 ├── 745_0 ├── 7467_0 ├── 74_0 ├── 775_0 ├── 79_0 ├── 809_1 ├── 853_0 ├── 870_0 ├── 879_0 ├── 908_0 ├── 915_0 ├── 932_0 ├── 991_0 └── 993_0 ├── graphs ├── 1000_0.bin ├── 1001_0.bin ├── 1009_0.bin ├── 1016_0.bin ├── 1052_0.bin ├── 1054_0.bin ├── 1069_0.bin ├── 1090_0.bin ├── 1097_0.bin ├── 1112_0.bin ├── 115_0.bin ├── 1189_0.bin ├── 1204_1.bin ├── 1209_0.bin ├── 121_1.bin ├── 1221_0.bin ├── 1224_0.bin ├── 1258_1.bin ├── 126_0.bin ├── 1292_0.bin ├── 1336_0.bin ├── 133_1.bin ├── 138_0.bin ├── 1398_0.bin ├── 1422_0.bin ├── 143_0.bin ├── 1447_0.bin ├── 1534_1.bin ├── 1543_0.bin ├── 1572_0.bin ├── 1644_0.bin ├── 1658_0.bin ├── 1668_0.bin ├── 1671_0.bin ├── 1686_0.bin ├── 168_0.bin ├── 1702_1.bin ├── 1792_0.bin ├── 1799_0.bin ├── 1816_0.bin ├── 1929_0.bin ├── 1945_0.bin ├── 1954_0.bin ├── 1956_0.bin ├── 1989_0.bin ├── 2033_0.bin ├── 2047_0.bin ├── 2062_0.bin ├── 206_0.bin ├── 2073_0.bin ├── 2084_0.bin ├── 2112_0.bin ├── 2130_0.bin ├── 2135_0.bin ├── 2237_1.bin ├── 2265_1.bin ├── 2276_1.bin ├── 2292_0.bin ├── 2306_0.bin ├── 2325_0.bin ├── 2342_0.bin ├── 2360_0.bin ├── 2371_0.bin ├── 2430_0.bin ├── 243_0.bin ├── 2545_0.bin ├── 2559_0.bin ├── 2577_0.bin ├── 2587_0.bin ├── 2608_0.bin ├── 263_1.bin ├── 2663_0.bin ├── 2720_0.bin ├── 2723_1.bin ├── 2772_0.bin ├── 277_0.bin ├── 280_0.bin ├── 2851_0.bin ├── 2864_1.bin ├── 2866_0.bin ├── 2887_0.bin ├── 2913_0.bin ├── 2917_0.bin ├── 2925_0.bin ├── 2928_0.bin ├── 2939_0.bin ├── 2952_1.bin ├── 2956_0.bin ├── 296_0.bin ├── 2970_1.bin ├── 2979_1.bin ├── 3017_0.bin ├── 3043_0.bin ├── 3049_1.bin ├── 3059_1.bin ├── 3063_0.bin ├── 306_0.bin ├── 3070_0.bin ├── 3083_1.bin ├── 3092_1.bin ├── 3102_0.bin ├── 3126_0.bin ├── 3127_0.bin ├── 315_0.bin ├── 3199_0.bin ├── 3228_0.bin ├── 323_0.bin ├── 3355_0.bin ├── 3378_0.bin ├── 3403_0.bin ├── 340_0.bin ├── 3418_0.bin ├── 3430_0.bin ├── 3431_0.bin ├── 3445_0.bin ├── 344_0.bin ├── 3457_0.bin ├── 3459_0.bin ├── 3476_0.bin ├── 3491_1.bin ├── 3495_0.bin ├── 3499_0.bin ├── 3516_0.bin ├── 3568_0.bin ├── 3573_0.bin ├── 3575_1.bin ├── 3597_0.bin ├── 3611_0.bin ├── 365_0.bin ├── 3672_0.bin ├── 367_0.bin ├── 3706_0.bin ├── 3726_0.bin ├── 3738_0.bin ├── 3778_1.bin ├── 3800_0.bin ├── 3801_1.bin ├── 3812_0.bin ├── 3827_0.bin ├── 3859_0.bin ├── 3888_1.bin ├── 3901_0.bin ├── 3919_0.bin ├── 3933_0.bin ├── 394_0.bin ├── 3968_0.bin ├── 3981_0.bin ├── 3993_0.bin ├── 4008_1.bin ├── 4012_0.bin ├── 4050_1.bin ├── 4062_0.bin ├── 4090_0.bin ├── 4098_0.bin ├── 4126_1.bin ├── 4155_0.bin ├── 4174_0.bin ├── 4175_0.bin ├── 4192_0.bin ├── 4194_0.bin ├── 4227_0.bin ├── 4228_1.bin ├── 4232_0.bin ├── 4264_0.bin ├── 4273_0.bin ├── 4275_1.bin ├── 4299_0.bin ├── 4337_0.bin ├── 4374_0.bin ├── 4415_0.bin ├── 4422_0.bin ├── 4426_0.bin ├── 4440_0.bin ├── 4484_0.bin ├── 4504_0.bin ├── 4537_1.bin ├── 4565_1.bin ├── 4581_0.bin ├── 4583_0.bin ├── 4587_0.bin ├── 4599_0.bin ├── 4623_0.bin ├── 4644_0.bin ├── 4658_1.bin ├── 4681_0.bin ├── 4719_0.bin ├── 4727_0.bin ├── 4731_0.bin ├── 4732_0.bin ├── 4792_0.bin ├── 479_0.bin ├── 481_0.bin ├── 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