├── .github └── workflows │ └── installation_and_unit_tests.yaml ├── README.md ├── data ├── multi_classification_sample.types ├── multi_classification_sample │ ├── 1ek1 │ │ ├── 1ek1_lig_0.parquet │ │ └── 1ek1_protein.parquet │ ├── 1erb │ │ ├── 1erb_lig_0.parquet │ │ └── 1erb_protein.parquet │ ├── 1h1p │ │ ├── 1h1p_ligand_lig_0.parquet │ │ └── 1h1p_protein.parquet │ ├── 1ke3 │ │ ├── 1ke3_lig_0.parquet │ │ └── 1ke3_protein.parquet │ ├── 1qpb │ │ ├── 1qpb_lig_0.parquet │ │ └── 1qpb_protein.parquet │ ├── 1rp7 │ │ ├── 1rp7_lig_0.parquet │ │ └── 1rp7_protein.parquet │ ├── 1v2k │ │ ├── 1v2k_lig_0.parquet │ │ └── 1v2k_protein.parquet │ ├── 1w6y │ │ ├── 1w6y_lig_0.parquet │ │ └── 1w6y_protein.parquet │ ├── 1zz1 │ │ ├── 1zz1_lig_0.parquet │ │ └── 1zz1_protein.parquet │ ├── 2b1g │ │ ├── 2b1g_lig_0.parquet │ │ └── 2b1g_protein.parquet │ ├── 2bt9 │ │ ├── 2bt9_lig_0.parquet │ │ └── 2bt9_protein.parquet │ ├── 2iku │ │ ├── 2iku_lig_0.parquet │ │ └── 2iku_protein.parquet │ ├── 2pem │ │ ├── 2pem_lig_0.parquet │ │ └── 2pem_protein.parquet │ ├── 2v2h │ │ ├── 2v2h_lig_0.parquet │ │ └── 2v2h_protein.parquet │ ├── 3ai8 │ │ ├── 3ai8_lig_0.parquet │ │ └── 3ai8_protein.parquet │ ├── 3cyy │ │ ├── 3cyy_lig_0.parquet │ │ └── 3cyy_protein.parquet │ ├── 3fa3 │ │ ├── 3fa3_lig_0.parquet │ │ └── 3fa3_protein.parquet │ ├── 3nti │ │ ├── 3nti_lig_0.parquet │ │ └── 3nti_protein.parquet │ ├── 3pr0 │ │ ├── 3pr0_lig_0.parquet │ │ └── 3pr0_protein.parquet │ ├── 3r5t │ │ ├── 3r5t_lig_0.parquet │ │ └── 3r5t_protein.parquet │ ├── 3tcy │ │ ├── 3tcy_lig_0.parquet │ │ └── 3tcy_protein.parquet │ ├── 3tku │ │ ├── 3tku_lig_0.parquet │ │ └── 3tku_protein.parquet │ ├── 3wv1 │ │ ├── 3wv1_lig_0.parquet │ │ └── 3wv1_protein.parquet │ ├── 4ede │ │ ├── 4ede_lig_0.parquet │ │ └── 4ede_protein.parquet │ ├── 4ery │ │ ├── 4ery_lig_0.parquet │ │ └── 4ery_protein.parquet │ ├── 4fnn │ │ ├── 4fnn_lig_0.parquet │ │ └── 4fnn_protein.parquet │ ├── 4gkh │ │ ├── 4gkh_lig_0.parquet │ │ └── 4gkh_protein.parquet │ ├── 4gny │ │ ├── 4gny_lig_0.parquet │ │ └── 4gny_protein.parquet │ ├── 4io4 │ │ ├── 4io4_lig_0.parquet │ │ └── 4io4_protein.parquet │ ├── 4l4v │ │ ├── 4l4v_lig_0.parquet │ │ └── 4l4v_protein.parquet │ ├── 4mm4 │ │ ├── 4mm4_lig_0.parquet │ │ └── 4mm4_protein.parquet │ ├── 4ou3 │ │ ├── 4ou3_lig_0.parquet │ │ └── 4ou3_protein.parquet │ ├── 4r74 │ │ ├── 4r74_lig_0.parquet │ │ └── 4r74_protein.parquet │ ├── 5av0 │ │ ├── 5av0_lig_0.parquet │ │ └── 5av0_protein.parquet │ ├── 5awj │ │ ├── 5awj_lig_0.parquet │ │ └── 5awj_protein.parquet │ ├── 5ezx │ │ ├── 5ezx_lig_0.parquet │ │ └── 5ezx_protein.parquet │ ├── 5j1x │ │ ├── 5j1x_lig_0.parquet │ │ └── 5j1x_protein.parquet │ ├── 5k6a │ │ ├── 5k6a_lig_0.parquet │ │ └── 5k6a_protein.parquet │ ├── 5klr │ │ ├── 5klr_lig_0.parquet │ │ └── 5klr_protein.parquet │ ├── 5m04 │ │ ├── 5m04_ligand_lig_0.parquet │ │ └── 5m04_protein.parquet │ ├── 5moe │ │ ├── 5moe_lig_0.parquet │ │ └── 5moe_protein.parquet │ ├── 5nya │ │ ├── 5nya_lig_0.parquet │ │ └── 5nya_protein.parquet │ ├── 5oui │ │ ├── 5oui_lig_0.parquet │ │ └── 5oui_protein.parquet │ ├── 5wa8 │ │ ├── 5wa8_lig_0.parquet │ │ └── 5wa8_protein.parquet │ ├── 6ami │ │ ├── 6ami_ligand_lig_0.parquet │ │ └── 6ami_protein.parquet │ ├── 6dl2 │ │ ├── 6dl2_lig_0.parquet │ │ └── 6dl2_protein.parquet │ ├── 6f6i │ │ ├── 6f6i_lig_0.parquet │ │ └── 6f6i_protein.parquet │ ├── 6fff │ │ ├── 6fff_lig_0.parquet │ │ └── 6fff_protein.parquet │ ├── 6h4w │ │ ├── 6h4w_lig_0.parquet │ │ └── 6h4w_protein.parquet │ └── 6h9v │ │ ├── 6h9v_lig_0.parquet │ │ └── 6h9v_protein.parquet ├── small_chembl_test.types └── small_chembl_test │ ├── ligands │ ├── 10378_actives │ │ └── mol7_5.parquet │ ├── 10378_decoys │ │ ├── mol1010_7.parquet │ │ ├── mol1055_5.parquet │ │ ├── mol1126_8.parquet │ │ ├── mol1266_6.parquet │ │ ├── mol1342_7.parquet │ │ ├── mol1367_0.parquet │ │ ├── mol160_4.parquet │ │ ├── mol1702_0.parquet │ │ ├── mol175_6.parquet │ │ ├── mol1789_8.parquet │ │ ├── mol194_6.parquet │ │ ├── mol2032_5.parquet │ │ ├── mol2071_6.parquet │ │ ├── mol2103_2.parquet │ │ ├── mol2137_4.parquet │ │ ├── mol2567_6.parquet │ │ ├── mol2689_1.parquet │ │ ├── mol2778_4.parquet │ │ ├── mol2846_8.parquet │ │ ├── mol2958_3.parquet │ │ ├── mol3004_1.parquet │ │ ├── mol3004_5.parquet │ │ ├── mol3017_1.parquet │ │ ├── mol3043_2.parquet │ │ ├── mol3274_4.parquet │ │ ├── mol3312_1.parquet │ │ ├── mol3610_0.parquet │ │ ├── mol3640_2.parquet │ │ ├── mol3893_0.parquet │ │ ├── mol4008_3.parquet │ │ ├── mol403_8.parquet │ │ ├── mol4079_0.parquet │ │ ├── mol4182_1.parquet │ │ ├── mol4300_4.parquet │ │ ├── mol4359_6.parquet │ │ ├── mol4386_5.parquet │ │ ├── mol4388_2.parquet │ │ ├── mol4469_4.parquet │ │ ├── mol4527_3.parquet │ │ ├── mol4675_4.parquet │ │ ├── mol4700_1.parquet │ │ ├── mol4808_4.parquet │ │ ├── mol4974_1.parquet │ │ ├── mol5038_2.parquet │ │ ├── mol5097_5.parquet │ │ ├── mol5156_1.parquet │ │ ├── mol5250_0.parquet │ │ ├── mol5310_5.parquet │ │ ├── mol5372_1.parquet │ │ ├── mol5534_0.parquet │ │ ├── mol5595_1.parquet │ │ ├── mol5720_8.parquet │ │ ├── mol5780_5.parquet │ │ ├── mol5974_7.parquet │ │ ├── mol6033_8.parquet │ │ ├── mol6147_4.parquet │ │ ├── mol6196_5.parquet │ │ ├── mol6213_2.parquet │ │ ├── mol6319_1.parquet │ │ ├── mol6438_8.parquet │ │ ├── mol646_3.parquet │ │ ├── mol6494_5.parquet │ │ ├── mol6591_0.parquet │ │ ├── mol6690_5.parquet │ │ ├── mol6772_6.parquet │ │ ├── mol6857_5.parquet │ │ ├── mol6877_4.parquet │ │ ├── mol7040_6.parquet │ │ ├── mol7111_7.parquet │ │ ├── mol7377_0.parquet │ │ ├── mol7388_6.parquet │ │ ├── mol75_0.parquet │ │ ├── mol7680_1.parquet │ │ ├── mol7727_3.parquet │ │ ├── mol7758_0.parquet │ │ ├── mol7943_8.parquet │ │ ├── mol8002_0.parquet │ │ ├── mol8193_3.parquet │ │ ├── mol8341_2.parquet │ │ ├── mol8433_8.parquet │ │ ├── mol8561_4.parquet │ │ ├── mol8629_0.parquet │ │ ├── mol8674_4.parquet │ │ ├── mol8790_3.parquet │ │ ├── mol8900_8.parquet │ │ ├── mol895_2.parquet │ │ ├── mol9024_1.parquet │ │ ├── mol9182_0.parquet │ │ ├── mol9304_8.parquet │ │ └── mol9980_8.parquet │ ├── 10498_actives │ │ └── mol7_5.parquet │ ├── 10498_decoys │ │ ├── mol1021_5.parquet │ │ ├── mol1080_1.parquet │ │ ├── mol1262_8.parquet │ │ ├── mol1336_0.parquet │ │ ├── mol1430_6.parquet │ │ ├── mol1584_8.parquet │ │ ├── mol1689_1.parquet │ │ ├── mol1800_8.parquet │ │ ├── mol1826_4.parquet │ │ ├── mol2093_1.parquet │ │ ├── mol2190_5.parquet │ │ ├── mol2228_4.parquet │ │ ├── mol2391_3.parquet │ │ ├── mol239_0.parquet │ │ ├── mol2485_6.parquet │ │ ├── mol2670_3.parquet │ │ ├── mol2787_1.parquet │ │ ├── mol2798_1.parquet │ │ ├── mol2828_2.parquet │ │ ├── mol2970_8.parquet │ │ ├── mol302_3.parquet │ │ ├── mol3388_4.parquet │ │ ├── mol3396_7.parquet │ │ ├── mol3467_0.parquet │ │ ├── mol3636_8.parquet │ │ ├── mol364_0.parquet │ │ ├── mol3709_0.parquet │ │ ├── mol3720_7.parquet │ │ ├── mol3862_0.parquet │ │ ├── mol4133_1.parquet │ │ ├── mol4180_1.parquet │ │ ├── mol4192_7.parquet │ │ ├── mol4423_4.parquet │ │ ├── mol4462_8.parquet │ │ ├── mol4569_3.parquet │ │ ├── mol4762_3.parquet │ │ ├── mol518_3.parquet │ │ ├── mol5223_1.parquet │ │ ├── mol5305_3.parquet │ │ ├── mol5307_6.parquet │ │ ├── mol5316_0.parquet │ │ ├── mol5347_1.parquet │ │ ├── mol53_3.parquet │ │ ├── mol555_7.parquet │ │ ├── mol5711_6.parquet │ │ ├── mol5743_6.parquet │ │ ├── mol5858_7.parquet │ │ ├── mol6029_4.parquet │ │ ├── mol6207_2.parquet │ │ ├── mol6402_6.parquet │ │ ├── mol6633_6.parquet │ │ ├── mol6681_8.parquet │ │ ├── mol6703_1.parquet │ │ ├── mol672_0.parquet │ │ ├── mol6790_7.parquet │ │ ├── mol6842_4.parquet │ │ ├── mol6849_5.parquet │ │ ├── mol6860_4.parquet │ │ ├── mol6942_1.parquet │ │ ├── mol6991_1.parquet │ │ ├── mol6993_7.parquet │ │ ├── mol7030_5.parquet │ │ ├── mol7057_2.parquet │ │ ├── mol7316_5.parquet │ │ ├── mol7450_6.parquet │ │ ├── mol7713_0.parquet │ │ ├── mol7739_7.parquet │ │ ├── mol7749_1.parquet │ │ ├── mol7864_3.parquet │ │ ├── mol7922_8.parquet │ │ ├── mol8104_4.parquet │ │ ├── mol817_0.parquet │ │ ├── mol8268_1.parquet │ │ ├── mol8270_7.parquet │ │ ├── mol8494_5.parquet │ │ ├── mol8912_1.parquet │ │ ├── mol8932_1.parquet │ │ ├── mol8951_3.parquet │ │ ├── mol8973_8.parquet │ │ ├── mol8993_3.parquet │ │ ├── mol9035_0.parquet │ │ ├── mol9066_4.parquet │ │ ├── mol9067_5.parquet │ │ ├── mol9162_8.parquet │ │ ├── mol9176_7.parquet │ │ ├── mol9325_7.parquet │ │ ├── mol939_6.parquet │ │ ├── mol9420_5.parquet │ │ ├── mol9640_1.parquet │ │ └── mol997_1.parquet │ ├── 10752_actives │ │ └── mol28_8.parquet │ ├── 10752_decoys │ │ ├── mol1027_0.parquet │ │ ├── mol1065_8.parquet │ │ ├── mol1408_2.parquet │ │ ├── mol1425_8.parquet │ │ ├── mol1486_5.parquet │ │ ├── mol14_2.parquet │ │ ├── mol1595_0.parquet │ │ ├── mol160_4.parquet │ │ ├── mol1793_8.parquet │ │ ├── mol1800_4.parquet │ │ ├── mol1836_3.parquet │ │ ├── mol1909_8.parquet │ │ ├── mol207_6.parquet │ │ ├── mol2086_5.parquet │ │ ├── mol2105_0.parquet │ │ ├── mol2111_3.parquet │ │ ├── mol2236_8.parquet │ │ ├── mol2462_7.parquet │ │ ├── mol2512_1.parquet │ │ ├── mol25_2.parquet │ │ ├── mol2789_5.parquet │ │ ├── mol2959_6.parquet │ │ ├── mol3023_7.parquet │ │ ├── mol3249_5.parquet │ │ ├── mol3254_3.parquet │ │ ├── mol3450_2.parquet │ │ ├── mol3459_3.parquet │ │ ├── mol351_6.parquet │ │ ├── mol3798_4.parquet │ │ ├── mol3881_2.parquet │ │ ├── mol3928_2.parquet │ │ ├── mol3933_8.parquet │ │ ├── mol3934_3.parquet │ │ ├── mol4042_0.parquet │ │ ├── mol4084_3.parquet │ │ ├── mol4131_3.parquet │ │ ├── mol4135_7.parquet │ │ ├── mol4159_8.parquet │ │ ├── mol4233_1.parquet │ │ ├── mol447_1.parquet │ │ ├── mol4605_1.parquet │ │ ├── mol4739_1.parquet │ │ ├── mol4825_7.parquet │ │ ├── mol4953_7.parquet │ │ ├── mol502_6.parquet │ │ ├── mol5085_8.parquet │ │ ├── mol509_7.parquet │ │ ├── mol5310_6.parquet │ │ ├── mol5324_3.parquet │ │ ├── mol5590_3.parquet │ │ ├── mol5758_0.parquet │ │ ├── mol5955_5.parquet │ │ ├── mol6004_4.parquet │ │ ├── mol6342_6.parquet │ │ ├── mol6357_7.parquet │ │ ├── mol642_2.parquet │ │ ├── mol6485_7.parquet │ │ ├── mol6563_2.parquet │ │ ├── mol6731_5.parquet │ │ ├── mol6735_4.parquet │ │ ├── mol6747_5.parquet │ │ ├── mol6806_3.parquet │ │ ├── mol7119_7.parquet │ │ ├── mol7213_1.parquet │ │ ├── mol7230_3.parquet │ │ ├── mol7320_5.parquet │ │ ├── mol732_5.parquet │ │ ├── mol7400_4.parquet │ │ ├── mol7441_5.parquet │ │ ├── mol7531_4.parquet │ │ ├── mol754_3.parquet │ │ ├── mol7990_8.parquet │ │ ├── mol8027_4.parquet │ │ ├── mol802_5.parquet │ │ ├── mol8453_5.parquet │ │ ├── mol8805_4.parquet │ │ ├── mol8976_2.parquet │ │ ├── mol9050_0.parquet │ │ ├── mol9093_4.parquet │ │ ├── mol9221_1.parquet │ │ ├── mol9241_4.parquet │ │ ├── mol929_5.parquet │ │ ├── mol9361_0.parquet │ │ ├── mol9439_4.parquet │ │ ├── mol9558_4.parquet │ │ ├── mol9634_4.parquet │ │ ├── mol9818_2.parquet │ │ ├── mol9871_6.parquet │ │ ├── mol9911_1.parquet │ │ └── mol9917_8.parquet │ ├── 11279_actives │ │ └── mol62_5.parquet │ ├── 11279_decoys │ │ ├── mol1000_7.parquet │ │ ├── mol1005_8.parquet │ │ ├── mol115_4.parquet │ │ ├── mol1213_2.parquet │ │ ├── mol1254_7.parquet │ │ ├── mol1511_5.parquet │ │ ├── mol1868_4.parquet │ │ ├── mol1987_6.parquet │ │ ├── mol2026_0.parquet │ │ ├── mol2071_2.parquet │ │ ├── mol2127_5.parquet │ │ ├── mol2131_3.parquet │ │ ├── mol2141_7.parquet │ │ ├── mol2386_5.parquet │ │ ├── mol2585_8.parquet │ │ ├── mol2687_8.parquet │ │ ├── mol2873_8.parquet │ │ ├── mol2881_7.parquet │ │ ├── mol2913_1.parquet │ │ ├── mol296_1.parquet │ │ ├── mol3018_2.parquet │ │ ├── mol3431_7.parquet │ │ ├── mol3499_7.parquet │ │ ├── mol3561_5.parquet │ │ ├── mol3596_5.parquet │ │ ├── mol3741_8.parquet │ │ ├── mol3846_7.parquet │ │ ├── mol3956_4.parquet │ │ ├── mol3961_8.parquet │ │ ├── mol3992_3.parquet │ │ ├── mol4109_8.parquet │ │ ├── mol4148_3.parquet │ │ ├── mol429_8.parquet │ │ ├── mol4462_0.parquet │ │ ├── mol4552_8.parquet │ │ ├── mol4710_0.parquet │ │ ├── mol4764_8.parquet │ │ ├── mol4831_6.parquet │ │ ├── mol4870_5.parquet │ │ ├── mol4952_8.parquet │ │ ├── mol4966_5.parquet │ │ ├── mol5133_0.parquet │ │ ├── mol5274_5.parquet │ │ ├── mol5487_3.parquet │ │ ├── mol5563_2.parquet │ │ ├── mol5595_5.parquet │ │ ├── mol5618_4.parquet │ │ ├── mol5700_6.parquet │ │ ├── mol5770_0.parquet │ │ ├── mol5909_3.parquet │ │ ├── mol6011_0.parquet │ │ ├── mol6017_5.parquet │ │ ├── mol610_5.parquet │ │ ├── mol6293_4.parquet │ │ ├── mol6329_7.parquet │ │ ├── mol6447_4.parquet │ │ ├── mol6667_6.parquet │ │ ├── mol6686_6.parquet │ │ ├── mol6771_5.parquet │ │ ├── mol678_1.parquet │ │ ├── mol6869_3.parquet │ │ ├── mol6977_6.parquet │ │ ├── mol7013_5.parquet │ │ ├── mol7487_6.parquet │ │ ├── mol7504_5.parquet │ │ ├── mol7528_8.parquet │ │ ├── mol7586_4.parquet │ │ ├── mol7601_8.parquet │ │ ├── mol7639_7.parquet │ │ ├── mol8070_1.parquet │ │ ├── mol8158_5.parquet │ │ ├── mol81_4.parquet │ │ ├── mol8241_0.parquet │ │ ├── mol8364_2.parquet │ │ ├── mol8393_8.parquet │ │ ├── mol8449_8.parquet │ │ ├── mol860_7.parquet │ │ ├── mol8610_1.parquet │ │ ├── mol9054_4.parquet │ │ ├── mol9135_0.parquet │ │ ├── mol9242_4.parquet │ │ ├── mol9325_8.parquet │ │ ├── mol9378_3.parquet │ │ ├── mol9421_1.parquet │ │ ├── mol951_0.parquet │ │ ├── mol9751_5.parquet │ │ ├── mol9808_3.parquet │ │ ├── mol9811_6.parquet │ │ ├── mol9913_5.parquet │ │ └── mol9945_1.parquet │ ├── 11359_actives │ │ └── mol46_4.parquet │ ├── 11359_decoys │ │ ├── mol1123_4.parquet │ │ ├── mol1148_5.parquet │ │ ├── mol1297_0.parquet │ │ ├── mol1468_3.parquet │ │ ├── mol1575_7.parquet │ │ ├── mol162_4.parquet │ │ ├── mol16_5.parquet │ │ ├── mol1781_6.parquet │ │ ├── mol1785_5.parquet │ │ ├── mol1812_7.parquet │ │ ├── mol1909_6.parquet │ │ ├── mol191_8.parquet │ │ ├── mol1978_0.parquet │ │ ├── mol2201_6.parquet │ │ ├── mol2340_4.parquet │ │ ├── mol2355_3.parquet │ │ ├── mol2381_1.parquet │ │ ├── mol2407_7.parquet │ │ ├── mol2433_6.parquet │ │ ├── mol2538_1.parquet │ │ ├── mol2686_4.parquet │ │ ├── mol2757_6.parquet │ │ ├── mol2765_4.parquet │ │ ├── mol2845_0.parquet │ │ ├── mol2860_5.parquet │ │ ├── mol2930_6.parquet │ │ ├── mol2941_0.parquet │ │ ├── mol2963_7.parquet │ │ ├── mol3156_5.parquet │ │ ├── mol3225_2.parquet │ │ ├── mol3231_6.parquet │ │ ├── mol328_0.parquet │ │ ├── mol3709_1.parquet │ │ ├── mol374_2.parquet │ │ ├── mol3781_8.parquet │ │ ├── mol3879_7.parquet │ │ ├── mol3978_8.parquet │ │ ├── mol3996_3.parquet │ │ ├── mol4002_0.parquet │ │ ├── mol4015_1.parquet │ │ ├── mol4080_2.parquet │ │ ├── mol427_0.parquet │ │ ├── mol4424_2.parquet │ │ ├── mol442_3.parquet │ │ ├── mol4446_2.parquet │ │ ├── mol4537_0.parquet │ │ ├── mol4774_5.parquet │ │ ├── mol4804_6.parquet │ │ ├── mol5169_8.parquet │ │ ├── mol5399_7.parquet │ │ ├── mol5897_5.parquet │ │ ├── mol6017_1.parquet │ │ ├── mol6059_7.parquet │ │ ├── mol6090_7.parquet │ │ ├── mol6098_6.parquet │ │ ├── mol6176_3.parquet │ │ ├── mol6400_3.parquet │ │ ├── mol6409_8.parquet │ │ ├── mol6753_5.parquet │ │ ├── mol677_4.parquet │ │ ├── mol6893_0.parquet │ │ ├── mol7108_4.parquet │ │ ├── mol7124_7.parquet │ │ ├── mol7132_8.parquet │ │ ├── mol7175_4.parquet │ │ ├── mol7334_1.parquet │ │ ├── mol7410_6.parquet │ │ ├── mol7460_4.parquet │ │ ├── mol7462_0.parquet │ │ ├── mol7800_6.parquet │ │ ├── mol7801_7.parquet │ │ ├── mol7831_5.parquet │ │ ├── mol792_0.parquet │ │ ├── mol7956_6.parquet │ │ ├── mol8035_4.parquet │ │ ├── mol8066_8.parquet │ │ ├── mol8110_8.parquet │ │ ├── mol8224_7.parquet │ │ ├── mol8439_1.parquet │ │ ├── mol8464_5.parquet │ │ ├── mol8484_4.parquet │ │ ├── mol8651_2.parquet │ │ ├── mol9141_2.parquet │ │ ├── mol9191_0.parquet │ │ ├── mol9256_4.parquet │ │ ├── mol9411_2.parquet │ │ ├── mol9496_3.parquet │ │ ├── mol96_7.parquet │ │ ├── mol9831_3.parquet │ │ └── mol9976_7.parquet │ ├── 11534_actives │ │ └── mol93_2.parquet │ ├── 11534_decoys │ │ ├── mol108_0.parquet │ │ ├── mol1335_7.parquet │ │ ├── mol1409_5.parquet │ │ ├── mol1476_7.parquet │ │ ├── mol1496_7.parquet │ │ ├── mol165_8.parquet │ │ ├── mol1819_7.parquet │ │ ├── mol1992_4.parquet │ │ ├── mol2008_7.parquet │ │ ├── mol2138_0.parquet │ │ ├── mol2235_7.parquet │ │ ├── mol2261_0.parquet │ │ ├── mol2265_5.parquet │ │ ├── mol2339_7.parquet │ │ ├── mol2410_8.parquet │ │ ├── mol2500_5.parquet │ │ ├── mol2524_7.parquet │ │ ├── mol2545_6.parquet │ │ ├── mol2950_4.parquet │ │ ├── mol303_0.parquet │ │ ├── mol3108_7.parquet │ │ ├── mol3422_0.parquet │ │ ├── mol3433_2.parquet │ │ ├── mol3519_5.parquet │ │ ├── mol3636_2.parquet │ │ ├── mol3771_3.parquet │ │ ├── mol3845_2.parquet │ │ ├── mol3913_5.parquet │ │ ├── mol3914_6.parquet │ │ ├── mol3968_5.parquet │ │ ├── mol4141_3.parquet │ │ ├── mol4194_6.parquet │ │ ├── mol4384_3.parquet │ │ ├── mol4386_4.parquet │ │ ├── mol4549_2.parquet │ │ ├── mol4978_6.parquet │ │ ├── mol5148_1.parquet │ │ ├── mol5205_8.parquet │ │ ├── mol5263_6.parquet │ │ ├── mol5437_6.parquet │ │ ├── mol5551_2.parquet │ │ ├── mol5738_2.parquet │ │ ├── mol5820_5.parquet │ │ ├── mol59_5.parquet │ │ ├── mol602_4.parquet │ │ ├── mol6086_8.parquet │ │ ├── mol609_5.parquet │ │ ├── mol6199_4.parquet │ │ ├── mol6238_4.parquet │ │ ├── mol6259_3.parquet │ │ ├── mol6342_5.parquet │ │ ├── mol6361_1.parquet │ │ ├── mol6485_7.parquet │ │ ├── mol6604_8.parquet │ │ ├── mol6720_1.parquet │ │ ├── mol6791_5.parquet │ │ ├── mol6991_0.parquet │ │ ├── mol7036_2.parquet │ │ ├── mol7041_2.parquet │ │ ├── mol7075_2.parquet │ │ ├── mol7313_8.parquet │ │ ├── mol7425_2.parquet │ │ ├── mol7473_6.parquet │ │ ├── mol7664_5.parquet │ │ ├── mol7755_5.parquet │ │ ├── mol776_0.parquet │ │ ├── mol7779_7.parquet │ │ ├── mol7864_6.parquet │ │ ├── mol7957_7.parquet │ │ ├── mol8014_6.parquet │ │ ├── mol8099_0.parquet │ │ ├── mol8117_3.parquet │ │ ├── mol8161_3.parquet │ │ ├── mol8182_1.parquet │ │ ├── mol8311_6.parquet │ │ ├── mol8576_6.parquet │ │ ├── mol8633_3.parquet │ │ ├── mol8747_5.parquet │ │ ├── mol878_6.parquet │ │ ├── mol8824_7.parquet │ │ ├── mol901_0.parquet │ │ ├── mol9087_6.parquet │ │ ├── mol9205_2.parquet │ │ ├── mol9252_1.parquet │ │ ├── mol9409_2.parquet │ │ ├── mol9543_7.parquet │ │ ├── mol9740_0.parquet │ │ ├── mol9831_7.parquet │ │ ├── mol9877_3.parquet │ │ └── mol9944_0.parquet │ ├── 11631_actives │ │ └── mol17_5.parquet │ ├── 11631_decoys │ │ ├── mol1025_0.parquet │ │ ├── mol1038_4.parquet │ │ ├── mol1092_2.parquet │ │ ├── mol118_4.parquet │ │ ├── mol1302_0.parquet │ │ ├── mol1303_6.parquet │ │ ├── mol1414_7.parquet │ │ ├── mol1526_6.parquet │ │ ├── mol1578_0.parquet │ │ ├── mol1607_5.parquet │ │ ├── mol1680_3.parquet │ │ ├── mol1722_1.parquet │ │ ├── mol1724_1.parquet │ │ ├── mol1728_4.parquet │ │ ├── mol1795_3.parquet │ │ ├── mol1831_2.parquet │ │ ├── mol190_2.parquet │ │ ├── mol1993_2.parquet │ │ ├── mol2016_3.parquet │ │ ├── mol2027_3.parquet │ │ ├── mol2110_8.parquet │ │ ├── mol2225_0.parquet │ │ ├── mol2259_3.parquet │ │ ├── mol2386_2.parquet │ │ ├── mol2707_4.parquet │ │ ├── mol2834_4.parquet │ │ ├── mol2896_2.parquet │ │ ├── mol2943_7.parquet │ │ ├── mol2946_3.parquet │ │ ├── mol296_0.parquet │ │ ├── mol3134_4.parquet │ │ ├── mol3159_8.parquet │ │ ├── mol3259_3.parquet │ │ ├── mol3378_7.parquet │ │ ├── mol3571_4.parquet │ │ ├── mol3718_6.parquet │ │ ├── mol4390_3.parquet │ │ ├── mol4393_4.parquet │ │ ├── mol443_5.parquet │ │ ├── mol4763_3.parquet │ │ ├── mol4854_2.parquet │ │ ├── mol4880_0.parquet │ │ ├── mol5173_7.parquet │ │ ├── mol5274_2.parquet │ │ ├── mol5301_7.parquet │ │ ├── mol5406_1.parquet │ │ ├── mol5409_4.parquet │ │ ├── mol5506_8.parquet │ │ ├── mol5588_7.parquet │ │ ├── mol5731_0.parquet │ │ ├── mol5990_6.parquet │ │ ├── mol6051_5.parquet │ │ ├── mol6175_4.parquet │ │ ├── mol6322_6.parquet │ │ ├── mol6333_4.parquet │ │ ├── mol6334_4.parquet │ │ ├── mol6458_1.parquet │ │ ├── mol6472_8.parquet │ │ ├── mol6490_7.parquet │ │ ├── mol6570_4.parquet │ │ ├── mol6584_3.parquet │ │ ├── mol6704_0.parquet │ │ ├── mol6823_4.parquet │ │ ├── mol6825_8.parquet │ │ ├── mol6881_2.parquet │ │ ├── mol6881_6.parquet │ │ ├── mol710_5.parquet │ │ ├── mol7270_7.parquet │ │ ├── mol7301_3.parquet │ │ ├── mol7673_5.parquet │ │ ├── mol7863_4.parquet │ │ ├── mol7917_2.parquet │ │ ├── mol8007_2.parquet │ │ ├── mol8157_3.parquet │ │ ├── mol8216_3.parquet │ │ ├── mol8233_8.parquet │ │ ├── mol841_4.parquet │ │ ├── mol8544_8.parquet │ │ ├── mol880_5.parquet │ │ ├── mol8916_7.parquet │ │ ├── mol8937_1.parquet │ │ ├── mol9236_2.parquet │ │ ├── mol9577_0.parquet │ │ ├── mol9603_7.parquet │ │ ├── mol9861_3.parquet │ │ └── mol9937_6.parquet │ ├── 12670_actives │ │ └── mol80_8.parquet │ ├── 12670_decoys │ │ ├── mol1054_4.parquet │ │ ├── mol1080_5.parquet │ │ ├── mol1152_2.parquet │ │ ├── mol1170_6.parquet │ │ ├── mol127_8.parquet │ │ ├── mol1435_2.parquet │ │ ├── mol1565_2.parquet │ │ ├── mol1595_7.parquet │ │ ├── mol1788_0.parquet │ │ ├── mol1947_1.parquet │ │ ├── mol194_0.parquet │ │ ├── mol2072_3.parquet │ │ ├── mol2236_3.parquet │ │ ├── mol2344_4.parquet │ │ ├── mol2495_4.parquet │ │ ├── mol2510_8.parquet │ │ ├── mol2603_8.parquet │ │ ├── mol2717_7.parquet │ │ ├── mol3090_8.parquet │ │ ├── mol317_8.parquet │ │ ├── mol320_2.parquet │ │ ├── mol3245_7.parquet │ │ ├── mol3311_5.parquet │ │ ├── mol3313_1.parquet │ │ ├── mol3390_4.parquet │ │ ├── mol3403_4.parquet │ │ ├── mol3613_5.parquet │ │ ├── mol372_2.parquet │ │ ├── mol3800_0.parquet │ │ ├── mol3874_8.parquet │ │ ├── mol3975_4.parquet │ │ ├── mol4036_8.parquet │ │ ├── mol4110_3.parquet │ │ ├── mol4187_6.parquet │ │ ├── mol4224_2.parquet │ │ ├── mol4759_7.parquet │ │ ├── mol4762_5.parquet │ │ ├── mol4943_4.parquet │ │ ├── mol494_4.parquet │ │ ├── mol5029_0.parquet │ │ ├── mol5333_6.parquet │ │ ├── mol5470_6.parquet │ │ ├── mol5759_3.parquet │ │ ├── mol5942_3.parquet │ │ ├── mol5957_6.parquet │ │ ├── mol6112_0.parquet │ │ ├── mol6140_0.parquet │ │ ├── mol6216_3.parquet │ │ ├── mol6310_0.parquet │ │ ├── mol6388_7.parquet │ │ ├── mol6461_7.parquet │ │ ├── mol6471_5.parquet │ │ ├── mol6580_5.parquet │ │ ├── mol6607_1.parquet │ │ ├── mol6721_2.parquet │ │ ├── mol6792_1.parquet │ │ ├── mol6899_0.parquet │ │ ├── mol7206_0.parquet │ │ ├── mol7319_7.parquet │ │ ├── mol7553_2.parquet │ │ ├── mol7576_8.parquet │ │ ├── mol7584_8.parquet │ │ ├── mol7599_3.parquet │ │ ├── mol759_3.parquet │ │ ├── mol7658_6.parquet │ │ ├── mol7745_4.parquet │ │ ├── mol7779_1.parquet │ │ ├── mol7810_5.parquet │ │ ├── mol7887_7.parquet │ │ ├── mol7946_6.parquet │ │ ├── mol8031_6.parquet │ │ ├── mol8039_0.parquet │ │ ├── mol8281_8.parquet │ │ ├── mol829_6.parquet │ │ ├── mol8404_0.parquet │ │ ├── mol8475_0.parquet │ │ ├── mol849_3.parquet │ │ ├── mol8551_4.parquet │ │ ├── mol8621_2.parquet │ │ ├── mol8697_5.parquet │ │ ├── mol8704_7.parquet │ │ ├── mol8841_3.parquet │ │ ├── mol8915_4.parquet │ │ ├── mol8934_6.parquet │ │ ├── mol9171_1.parquet │ │ ├── mol9481_4.parquet │ │ ├── mol9675_5.parquet │ │ ├── mol9689_5.parquet │ │ ├── mol9706_7.parquet │ │ └── mol9725_6.parquet │ ├── 12968_actives │ │ └── mol25_7.parquet │ ├── 12968_decoys │ │ ├── mol1008_3.parquet │ │ ├── mol1106_3.parquet │ │ ├── mol1203_3.parquet │ │ ├── mol145_4.parquet │ │ ├── mol1463_8.parquet │ │ ├── mol1545_2.parquet │ │ ├── mol1799_5.parquet │ │ ├── mol1847_8.parquet │ │ ├── mol2119_5.parquet │ │ ├── mol2160_6.parquet │ │ ├── mol2311_4.parquet │ │ ├── mol2542_5.parquet │ │ ├── mol2581_1.parquet │ │ ├── mol2606_0.parquet │ │ ├── mol264_2.parquet │ │ ├── mol2939_1.parquet │ │ ├── mol2990_7.parquet │ │ ├── mol3030_0.parquet │ │ ├── mol320_1.parquet │ │ ├── mol3217_4.parquet │ │ ├── mol3290_2.parquet │ │ ├── mol3520_0.parquet │ │ ├── mol3525_3.parquet │ │ ├── mol3541_4.parquet │ │ ├── mol3591_8.parquet │ │ ├── mol3595_6.parquet │ │ ├── mol3800_4.parquet │ │ ├── mol3807_2.parquet │ │ ├── mol388_7.parquet │ │ ├── mol3927_3.parquet │ │ ├── mol399_0.parquet │ │ ├── mol399_6.parquet │ │ ├── mol4088_1.parquet │ │ ├── mol4249_1.parquet │ │ ├── mol4341_3.parquet │ │ ├── mol4457_0.parquet │ │ ├── mol456_5.parquet │ │ ├── mol4593_2.parquet │ │ ├── mol4733_6.parquet │ │ ├── mol4948_5.parquet │ │ ├── mol5047_1.parquet │ │ ├── mol5069_2.parquet │ │ ├── mol5186_1.parquet │ │ ├── mol5192_1.parquet │ │ ├── mol5194_2.parquet │ │ ├── mol5216_2.parquet │ │ ├── mol5219_0.parquet │ │ ├── mol5222_1.parquet │ │ ├── mol5262_8.parquet │ │ ├── mol5395_5.parquet │ │ ├── mol5435_3.parquet │ │ ├── mol5582_8.parquet │ │ ├── mol5931_8.parquet │ │ ├── mol5981_4.parquet │ │ ├── mol6320_5.parquet │ │ ├── mol6364_3.parquet │ │ ├── mol636_2.parquet │ │ ├── mol6380_1.parquet │ │ ├── mol6421_8.parquet │ │ ├── mol6638_8.parquet │ │ ├── mol6841_7.parquet │ │ ├── mol6880_5.parquet │ │ ├── mol6891_2.parquet │ │ ├── mol6894_3.parquet │ │ ├── mol6981_5.parquet │ │ ├── mol7437_4.parquet │ │ ├── mol7638_0.parquet │ │ ├── mol7840_6.parquet │ │ ├── mol7947_7.parquet │ │ ├── mol8023_7.parquet │ │ ├── mol803_5.parquet │ │ ├── mol8097_6.parquet │ │ ├── mol845_3.parquet │ │ ├── mol8512_4.parquet │ │ ├── mol8517_0.parquet │ │ ├── mol8525_1.parquet │ │ ├── mol8737_1.parquet │ │ ├── mol8809_5.parquet │ │ ├── mol9214_8.parquet │ │ ├── mol9260_0.parquet │ │ ├── mol9285_5.parquet │ │ ├── mol9303_0.parquet │ │ ├── mol9316_1.parquet │ │ ├── mol9370_2.parquet │ │ ├── mol9395_6.parquet │ │ ├── mol9409_3.parquet │ │ ├── mol9430_0.parquet │ │ ├── mol9690_0.parquet │ │ ├── mol977_8.parquet │ │ └── mol97_6.parquet │ ├── 18061_actives │ │ └── mol48_0.parquet │ ├── 18061_decoys │ │ ├── mol1021_3.parquet │ │ ├── mol1112_0.parquet │ │ ├── mol1120_4.parquet │ │ ├── mol1158_8.parquet │ │ ├── mol1311_6.parquet │ │ ├── mol1366_5.parquet │ │ ├── mol1456_1.parquet │ │ ├── mol1541_5.parquet │ │ ├── mol1876_8.parquet │ │ ├── mol1969_1.parquet │ │ ├── mol2061_0.parquet │ │ ├── mol2095_7.parquet │ │ ├── mol2396_3.parquet │ │ ├── mol2518_4.parquet │ │ ├── mol269_1.parquet │ │ ├── mol2720_8.parquet │ │ ├── mol2854_1.parquet │ │ ├── mol2954_5.parquet │ │ ├── mol3203_0.parquet │ │ ├── mol3244_5.parquet │ │ ├── mol3766_0.parquet │ │ ├── mol3795_3.parquet │ │ ├── mol3973_3.parquet │ │ ├── mol397_2.parquet │ │ ├── mol4135_5.parquet │ │ ├── mol4203_5.parquet │ │ ├── mol4275_5.parquet │ │ ├── mol4439_1.parquet │ │ ├── mol4443_3.parquet │ │ ├── mol4785_5.parquet │ │ ├── mol4904_7.parquet │ │ ├── mol5093_0.parquet │ │ ├── mol5393_7.parquet │ │ ├── mol539_4.parquet │ │ ├── mol5613_1.parquet │ │ ├── mol5755_3.parquet │ │ ├── mol5791_2.parquet │ │ ├── mol5832_4.parquet │ │ ├── mol5873_7.parquet │ │ ├── mol5923_4.parquet │ │ ├── mol6021_0.parquet │ │ ├── mol6172_4.parquet │ │ ├── mol6358_6.parquet │ │ ├── mol6374_7.parquet │ │ ├── mol6406_8.parquet │ │ ├── mol6477_5.parquet │ │ ├── mol650_6.parquet │ │ ├── mol6643_0.parquet │ │ ├── mol6789_4.parquet │ │ ├── mol6821_8.parquet │ │ ├── mol692_5.parquet │ │ ├── mol6935_2.parquet │ │ ├── mol7033_1.parquet │ │ ├── mol7040_4.parquet │ │ ├── mol7116_3.parquet │ │ ├── mol7137_1.parquet │ │ ├── mol7154_4.parquet │ │ ├── mol7214_5.parquet │ │ ├── mol7277_4.parquet │ │ ├── mol7298_4.parquet │ │ ├── mol7338_1.parquet │ │ ├── mol7462_1.parquet │ │ ├── mol7493_0.parquet │ │ ├── mol7671_6.parquet │ │ ├── mol7851_5.parquet │ │ ├── mol7948_7.parquet │ │ ├── mol807_2.parquet │ │ ├── mol8088_8.parquet │ │ ├── mol8121_1.parquet │ │ ├── mol8194_5.parquet │ │ ├── mol8351_0.parquet │ │ ├── mol8412_0.parquet │ │ ├── mol8428_7.parquet │ │ ├── mol8493_3.parquet │ │ ├── mol8585_3.parquet │ │ ├── mol8686_4.parquet │ │ ├── mol8917_2.parquet │ │ ├── mol9036_3.parquet │ │ ├── mol9088_1.parquet │ │ ├── mol9188_5.parquet │ │ ├── mol9377_1.parquet │ │ ├── mol9468_5.parquet │ │ ├── mol9492_7.parquet │ │ ├── mol9540_0.parquet │ │ ├── mol9714_1.parquet │ │ ├── mol9755_2.parquet │ │ ├── mol979_2.parquet │ │ ├── mol9911_1.parquet │ │ ├── mol9927_8.parquet │ │ └── mol9932_1.parquet │ ├── 219_decoys │ │ ├── mol1109_6.parquet │ │ ├── mol1287_3.parquet │ │ ├── mol1330_1.parquet │ │ ├── mol1566_2.parquet │ │ ├── mol17_1.parquet │ │ ├── mol2086_1.parquet │ │ ├── mol20_2.parquet │ │ ├── mol216_2.parquet │ │ ├── mol2192_2.parquet │ │ ├── mol231_4.parquet │ │ ├── mol2570_7.parquet │ │ ├── mol2675_2.parquet │ │ ├── mol2836_0.parquet │ │ ├── mol3175_7.parquet │ │ ├── mol3322_0.parquet │ │ ├── mol3640_2.parquet │ │ ├── mol3667_0.parquet │ │ ├── mol3924_5.parquet │ │ ├── mol4047_8.parquet │ │ ├── mol4150_1.parquet │ │ ├── mol4160_3.parquet │ │ ├── mol424_6.parquet │ │ ├── mol4436_6.parquet │ │ ├── mol4522_1.parquet │ │ ├── mol4579_1.parquet │ │ ├── mol4604_4.parquet │ │ ├── mol4626_1.parquet │ │ ├── mol487_7.parquet │ │ ├── mol4942_1.parquet │ │ ├── mol4995_3.parquet │ │ ├── mol5108_5.parquet │ │ ├── mol5158_2.parquet │ │ ├── mol556_4.parquet │ │ ├── mol567_8.parquet │ │ ├── mol5990_3.parquet │ │ ├── mol609_6.parquet │ │ ├── mol6211_5.parquet │ │ ├── mol6273_1.parquet │ │ ├── mol6425_3.parquet │ │ ├── mol6512_2.parquet │ │ ├── mol6537_5.parquet │ │ ├── mol6541_2.parquet │ │ ├── mol6801_0.parquet │ │ ├── mol6836_6.parquet │ │ ├── mol6838_2.parquet │ │ ├── mol7112_8.parquet │ │ ├── mol7132_5.parquet │ │ ├── mol7173_8.parquet │ │ ├── mol7190_2.parquet │ │ ├── mol7220_4.parquet │ │ ├── mol7364_4.parquet │ │ ├── mol741_4.parquet │ │ ├── mol754_6.parquet │ │ ├── mol755_8.parquet │ │ ├── mol785_1.parquet │ │ ├── mol7962_6.parquet │ │ ├── mol8015_3.parquet │ │ ├── mol8179_1.parquet │ │ ├── mol8327_0.parquet │ │ ├── mol8443_8.parquet │ │ ├── mol8643_4.parquet │ │ ├── mol8669_2.parquet │ │ ├── mol874_6.parquet │ │ ├── mol8936_0.parquet │ │ ├── mol8971_8.parquet │ │ ├── mol9022_0.parquet │ │ ├── mol9314_4.parquet │ │ ├── mol9382_4.parquet │ │ ├── mol9614_3.parquet │ │ ├── mol9635_4.parquet │ │ ├── mol9653_2.parquet │ │ ├── mol9678_4.parquet │ │ └── mol9955_7.parquet │ ├── 276_decoys │ │ ├── mol1134_4.parquet │ │ ├── mol1155_5.parquet │ │ ├── mol1186_1.parquet │ │ ├── mol119_1.parquet │ │ ├── mol1206_2.parquet │ │ ├── mol1620_6.parquet │ │ ├── mol1662_0.parquet │ │ ├── mol1689_1.parquet │ │ ├── mol1792_4.parquet │ │ ├── mol1794_2.parquet │ │ ├── mol182_3.parquet │ │ ├── mol2055_2.parquet │ │ ├── mol2267_3.parquet │ │ ├── mol2332_2.parquet │ │ ├── mol2415_7.parquet │ │ ├── mol2944_2.parquet │ │ ├── mol3061_1.parquet │ │ ├── mol3102_8.parquet │ │ ├── mol3249_7.parquet │ │ ├── mol3385_1.parquet │ │ ├── mol3396_7.parquet │ │ ├── mol3674_3.parquet │ │ ├── mol3888_5.parquet │ │ ├── mol3989_8.parquet │ │ ├── mol4069_2.parquet │ │ ├── mol4162_1.parquet │ │ ├── mol4406_5.parquet │ │ ├── mol4503_1.parquet │ │ ├── mol45_1.parquet │ │ ├── mol4614_8.parquet │ │ ├── mol4765_7.parquet │ │ ├── mol4841_3.parquet │ │ ├── mol4950_0.parquet │ │ ├── mol5011_2.parquet │ │ ├── mol502_0.parquet │ │ ├── mol5074_0.parquet │ │ ├── mol5120_8.parquet │ │ ├── mol528_7.parquet │ │ ├── mol5305_3.parquet │ │ ├── mol5376_5.parquet │ │ ├── mol5498_8.parquet │ │ ├── mol5560_6.parquet │ │ ├── mol5565_1.parquet │ │ ├── mol5683_6.parquet │ │ ├── mol5741_0.parquet │ │ ├── mol5753_2.parquet │ │ ├── mol5862_4.parquet │ │ ├── mol5977_2.parquet │ │ ├── mol6014_0.parquet │ │ ├── mol604_6.parquet │ │ ├── mol6257_4.parquet │ │ ├── mol6421_1.parquet │ │ ├── mol6525_5.parquet │ │ ├── mol6525_6.parquet │ │ ├── mol6581_7.parquet │ │ ├── mol6649_4.parquet │ │ ├── mol665_2.parquet │ │ ├── mol6834_7.parquet │ │ ├── mol691_8.parquet │ │ ├── mol6924_2.parquet │ │ ├── mol6926_2.parquet │ │ ├── mol6976_1.parquet │ │ ├── mol7134_5.parquet │ │ ├── mol7259_3.parquet │ │ ├── mol727_3.parquet │ │ ├── mol7356_4.parquet │ │ ├── mol7357_7.parquet │ │ ├── mol7417_1.parquet │ │ ├── mol743_7.parquet │ │ ├── mol7541_1.parquet │ │ ├── mol7634_7.parquet │ │ ├── mol7646_7.parquet │ │ ├── mol8038_7.parquet │ │ ├── mol8203_0.parquet │ │ ├── mol8270_7.parquet │ │ ├── mol8277_0.parquet │ │ ├── mol8308_4.parquet │ │ ├── mol8451_7.parquet │ │ ├── mol851_0.parquet │ │ ├── mol8660_4.parquet │ │ ├── mol8775_1.parquet │ │ ├── mol8781_2.parquet │ │ ├── mol8868_2.parquet │ │ ├── mol9023_2.parquet │ │ ├── mol9215_6.parquet │ │ ├── mol9284_1.parquet │ │ ├── mol9409_5.parquet │ │ ├── mol9461_6.parquet │ │ ├── mol9587_5.parquet │ │ └── mol979_5.parquet │ ├── 28_actives │ │ └── mol51_8.parquet │ └── 28_decoys │ │ ├── mol1093_2.parquet │ │ ├── mol1238_4.parquet │ │ ├── mol128_8.parquet │ │ ├── mol1332_8.parquet │ │ ├── mol1362_5.parquet │ │ ├── mol1462_0.parquet │ │ ├── mol1485_2.parquet │ │ ├── mol1576_7.parquet │ │ ├── mol1605_2.parquet │ │ ├── mol1742_0.parquet │ │ ├── mol1743_7.parquet │ │ ├── mol2023_5.parquet │ │ ├── mol2208_0.parquet │ │ ├── mol2289_5.parquet │ │ ├── mol2440_8.parquet │ │ ├── mol2508_8.parquet │ │ ├── mol2562_6.parquet │ │ ├── mol2652_0.parquet │ │ ├── mol2903_5.parquet │ │ ├── mol2956_2.parquet │ │ ├── mol296_7.parquet │ │ ├── mol327_0.parquet │ │ ├── mol3339_8.parquet │ │ ├── mol3422_5.parquet │ │ ├── mol3513_0.parquet │ │ ├── mol3528_0.parquet │ │ ├── mol3799_3.parquet │ │ ├── mol384_1.parquet │ │ ├── mol4064_4.parquet │ │ ├── mol4067_8.parquet │ │ ├── mol4113_2.parquet │ │ ├── mol4286_8.parquet │ │ ├── mol4313_3.parquet │ │ ├── mol4414_3.parquet │ │ ├── mol4598_2.parquet │ │ ├── mol5089_8.parquet │ │ ├── mol5130_3.parquet │ │ ├── mol5209_2.parquet │ │ ├── mol5347_5.parquet │ │ ├── mol5355_4.parquet │ │ ├── mol5476_4.parquet │ │ ├── mol5538_6.parquet │ │ ├── mol5592_3.parquet │ │ ├── mol5615_4.parquet │ │ ├── mol5639_8.parquet │ │ ├── mol5701_1.parquet │ │ ├── mol5761_6.parquet │ │ ├── mol5848_3.parquet │ │ ├── mol5985_3.parquet │ │ ├── mol6472_8.parquet │ │ ├── mol6645_7.parquet │ │ ├── mol6700_4.parquet │ │ ├── mol672_4.parquet │ │ ├── mol6952_0.parquet │ │ ├── mol6972_7.parquet │ │ ├── mol6975_3.parquet │ │ ├── mol6978_6.parquet │ │ ├── mol7027_2.parquet │ │ ├── mol7108_2.parquet │ │ ├── mol7118_1.parquet │ │ ├── mol7137_2.parquet │ │ ├── mol7140_1.parquet │ │ ├── mol7228_3.parquet │ │ ├── mol729_3.parquet │ │ ├── mol7524_7.parquet │ │ ├── mol7632_3.parquet │ │ ├── mol7658_3.parquet │ │ ├── mol7669_1.parquet │ │ ├── mol7689_7.parquet │ │ ├── mol7737_4.parquet │ │ ├── mol7761_2.parquet │ │ ├── mol782_0.parquet │ │ ├── mol805_4.parquet │ │ ├── mol8204_2.parquet │ │ ├── mol8240_7.parquet │ │ ├── mol8332_8.parquet │ │ ├── mol8417_8.parquet │ │ ├── mol8457_0.parquet │ │ ├── mol8657_4.parquet │ │ ├── mol867_2.parquet │ │ ├── mol8802_1.parquet │ │ ├── mol8808_1.parquet │ │ ├── mol8836_3.parquet │ │ ├── mol8893_5.parquet │ │ ├── mol895_4.parquet │ │ ├── mol9242_7.parquet │ │ ├── mol9290_8.parquet │ │ ├── mol9562_1.parquet │ │ ├── mol9722_2.parquet │ │ └── mol9724_6.parquet │ └── receptors │ ├── 10378.parquet │ ├── 10498.parquet │ ├── 10752.parquet │ ├── 11279.parquet │ ├── 11359.parquet │ ├── 11534.parquet │ ├── 11631.parquet │ ├── 12670.parquet │ ├── 12968.parquet │ ├── 18061.parquet │ ├── 219.parquet │ ├── 276.parquet │ └── 28.parquet ├── environment.yml ├── environment_apple_silicon.yml ├── environment_macOS_intel.yml ├── point_vs.py ├── point_vs ├── __init__.py ├── analysis │ ├── __init__.py │ ├── pose_selection.py │ ├── ranking.py │ ├── synthpharm_atomic_auc.py │ └── top_n.py ├── attribution │ ├── __init__.py │ ├── attribution.py │ ├── attribution_fns.py │ ├── constrained_attribution.py │ ├── gromacs.py │ ├── hotspot.py │ ├── interaction_parser.py │ ├── md_gnn_correlation.py │ ├── multiple_ligands.py │ ├── plip_subclasses.py │ └── process_pdb.py ├── constants.py ├── dataset_generation │ ├── README.md │ ├── dir_based_to_types.py │ ├── generate_types_file.py │ ├── ligand_clustering.py │ ├── planar_check.py │ ├── protein_clustering.py │ ├── split_by_cdhit_output.py │ ├── strain_energy.py │ └── types_to_parquet.py ├── global_objects.py ├── inference.py ├── logging.py ├── models │ ├── __init__.py │ ├── geometric │ │ ├── egnn_lucid.py │ │ ├── egnn_multitask.py │ │ ├── egnn_satorras.py │ │ ├── lie_transformer.py │ │ └── pnn_geometric_base.py │ ├── load_model.py │ ├── point_neural_network_base.py │ ├── siamese.py │ └── vanilla │ │ ├── lie_conv.py │ │ ├── lie_transformer.py │ │ └── pnn_vanilla_base.py ├── parse_args.py ├── preprocessing │ ├── __init__.py │ ├── atom_types.py │ ├── data_loaders.py │ ├── gninatypes_to_parquets.py │ ├── preprocessing.py │ └── pyg_single_item_dataset.py ├── resume_training.py ├── scripts │ └── for_steph.py └── utils.py ├── pytest.ini ├── setup.py └── test ├── __init__.py ├── resources ├── 7zzp_lig_0.sdf ├── 7zzp_rec_0.pdb ├── for_steph_test_input_files.txt ├── lig.parquet ├── lig_0.parquet ├── models │ └── affinity_predictor │ │ ├── checkpoints │ │ └── ckpt_epoch_14.pt │ │ ├── cmd_args.yaml │ │ └── model_kwargs.yaml ├── rec.parquet ├── rec_0.parquet └── test.types ├── setup_and_params.py ├── test_attention.py ├── test_class_instantiation.py ├── test_consistency.py ├── test_for_steph.py ├── test_invariance.py └── test_preprocessing_fns.py /data/multi_classification_sample/1ek1/1ek1_lig_0.parquet: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jscant/PointVS/0908d932162823dc1f6dd1ffde13b7bb5944667e/data/multi_classification_sample/1ek1/1ek1_lig_0.parquet -------------------------------------------------------------------------------- /data/multi_classification_sample/1ek1/1ek1_protein.parquet: 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