├── DEVELOP.py ├── DEVELOP_env.yml ├── GGNN_DEVELOP.py ├── LICENSE ├── README.md ├── align_utils.py ├── analysis ├── calc_SC_RDKit.py ├── example_utils.py ├── fpscores.pkl.gz ├── frag_utils.py ├── rdkit_conf_parallel.py ├── sascorer.py └── wehi_pains.csv ├── data ├── README.md ├── calculate_distance_angle.py ├── createTypesFile.py ├── create_gninatypes_and_types_files.sh ├── linker_design │ ├── casf_test_structs.types │ ├── casf_test_structs_frags │ │ ├── CASF_SET_0_0.gninatypes │ │ ├── CASF_SET_100_0.gninatypes │ │ ├── CASF_SET_101_0.gninatypes │ │ ├── CASF_SET_102_0.gninatypes │ │ ├── CASF_SET_103_0.gninatypes │ │ ├── CASF_SET_104_0.gninatypes │ │ ├── CASF_SET_105_0.gninatypes │ │ ├── CASF_SET_106_0.gninatypes │ │ ├── CASF_SET_107_0.gninatypes │ │ ├── CASF_SET_108_0.gninatypes │ │ ├── CASF_SET_109_0.gninatypes │ │ ├── CASF_SET_10_0.gninatypes │ │ ├── CASF_SET_110_0.gninatypes │ │ ├── CASF_SET_111_0.gninatypes │ │ ├── CASF_SET_112_0.gninatypes │ │ ├── CASF_SET_113_0.gninatypes │ │ ├── CASF_SET_114_0.gninatypes │ │ ├── CASF_SET_115_0.gninatypes │ │ ├── CASF_SET_116_0.gninatypes │ │ ├── CASF_SET_117_0.gninatypes │ │ ├── CASF_SET_118_0.gninatypes │ │ ├── CASF_SET_119_0.gninatypes │ │ ├── CASF_SET_11_0.gninatypes │ │ ├── CASF_SET_120_0.gninatypes │ │ ├── CASF_SET_121_0.gninatypes │ │ ├── CASF_SET_122_0.gninatypes │ │ ├── CASF_SET_123_0.gninatypes │ │ ├── CASF_SET_124_0.gninatypes │ │ ├── CASF_SET_125_0.gninatypes │ │ ├── CASF_SET_126_0.gninatypes │ │ ├── CASF_SET_127_0.gninatypes │ │ ├── CASF_SET_128_0.gninatypes │ │ ├── CASF_SET_129_0.gninatypes │ │ ├── CASF_SET_12_0.gninatypes │ │ ├── CASF_SET_130_0.gninatypes │ │ ├── CASF_SET_131_0.gninatypes │ │ ├── CASF_SET_132_0.gninatypes │ │ ├── CASF_SET_133_0.gninatypes │ │ ├── CASF_SET_134_0.gninatypes │ │ ├── CASF_SET_135_0.gninatypes │ │ ├── CASF_SET_136_0.gninatypes │ │ ├── CASF_SET_137_0.gninatypes │ │ ├── CASF_SET_138_0.gninatypes │ │ ├── CASF_SET_139_0.gninatypes │ │ ├── CASF_SET_13_0.gninatypes │ │ ├── CASF_SET_140_0.gninatypes │ │ ├── CASF_SET_141_0.gninatypes │ │ ├── CASF_SET_142_0.gninatypes │ │ ├── CASF_SET_143_0.gninatypes │ │ ├── CASF_SET_144_0.gninatypes │ │ ├── CASF_SET_145_0.gninatypes │ │ ├── CASF_SET_146_0.gninatypes │ │ ├── CASF_SET_147_0.gninatypes │ │ ├── CASF_SET_148_0.gninatypes │ │ ├── CASF_SET_149_0.gninatypes │ │ ├── CASF_SET_14_0.gninatypes │ │ ├── CASF_SET_150_0.gninatypes │ │ ├── CASF_SET_151_0.gninatypes │ │ ├── CASF_SET_152_0.gninatypes │ │ ├── CASF_SET_153_0.gninatypes │ │ ├── CASF_SET_154_0.gninatypes │ │ ├── CASF_SET_155_0.gninatypes │ │ ├── CASF_SET_156_0.gninatypes │ │ ├── CASF_SET_157_0.gninatypes │ │ ├── CASF_SET_158_0.gninatypes │ │ ├── CASF_SET_159_0.gninatypes │ │ ├── CASF_SET_15_0.gninatypes │ │ ├── CASF_SET_160_0.gninatypes │ │ ├── CASF_SET_161_0.gninatypes │ │ ├── CASF_SET_162_0.gninatypes │ │ ├── CASF_SET_163_0.gninatypes │ │ ├── CASF_SET_164_0.gninatypes │ │ ├── CASF_SET_165_0.gninatypes │ │ ├── CASF_SET_166_0.gninatypes │ │ ├── CASF_SET_167_0.gninatypes │ │ ├── CASF_SET_168_0.gninatypes │ │ ├── CASF_SET_169_0.gninatypes │ │ ├── CASF_SET_16_0.gninatypes │ │ ├── CASF_SET_170_0.gninatypes │ │ ├── CASF_SET_171_0.gninatypes │ │ ├── CASF_SET_172_0.gninatypes │ │ ├── CASF_SET_173_0.gninatypes │ │ ├── CASF_SET_174_0.gninatypes │ │ ├── CASF_SET_175_0.gninatypes │ │ ├── CASF_SET_176_0.gninatypes │ │ ├── CASF_SET_177_0.gninatypes │ │ ├── CASF_SET_178_0.gninatypes │ │ ├── CASF_SET_179_0.gninatypes │ │ ├── CASF_SET_17_0.gninatypes │ │ ├── CASF_SET_180_0.gninatypes │ │ ├── CASF_SET_181_0.gninatypes │ │ ├── CASF_SET_182_0.gninatypes │ │ ├── CASF_SET_183_0.gninatypes │ │ ├── CASF_SET_184_0.gninatypes │ │ ├── CASF_SET_185_0.gninatypes │ │ ├── CASF_SET_186_0.gninatypes │ │ ├── CASF_SET_187_0.gninatypes │ │ ├── CASF_SET_18_0.gninatypes │ │ ├── CASF_SET_19_0.gninatypes │ │ ├── CASF_SET_1_0.gninatypes │ │ ├── CASF_SET_20_0.gninatypes │ │ ├── CASF_SET_21_0.gninatypes │ │ ├── CASF_SET_22_0.gninatypes │ │ ├── CASF_SET_23_0.gninatypes │ │ ├── CASF_SET_24_0.gninatypes │ │ ├── CASF_SET_25_0.gninatypes │ │ ├── CASF_SET_26_0.gninatypes │ │ ├── CASF_SET_27_0.gninatypes │ │ ├── CASF_SET_28_0.gninatypes │ │ ├── CASF_SET_29_0.gninatypes │ │ ├── CASF_SET_2_0.gninatypes │ │ ├── CASF_SET_30_0.gninatypes │ │ ├── CASF_SET_31_0.gninatypes │ │ ├── CASF_SET_32_0.gninatypes │ │ ├── CASF_SET_33_0.gninatypes │ │ ├── CASF_SET_34_0.gninatypes │ │ ├── CASF_SET_35_0.gninatypes │ │ ├── CASF_SET_36_0.gninatypes │ │ ├── CASF_SET_37_0.gninatypes │ │ ├── CASF_SET_38_0.gninatypes │ │ ├── CASF_SET_39_0.gninatypes │ │ ├── CASF_SET_3_0.gninatypes │ │ ├── CASF_SET_40_0.gninatypes │ │ ├── CASF_SET_41_0.gninatypes │ │ ├── CASF_SET_42_0.gninatypes │ │ ├── CASF_SET_43_0.gninatypes │ │ ├── CASF_SET_44_0.gninatypes │ │ ├── CASF_SET_45_0.gninatypes │ │ ├── CASF_SET_46_0.gninatypes │ │ ├── CASF_SET_47_0.gninatypes │ │ ├── CASF_SET_48_0.gninatypes │ │ ├── CASF_SET_49_0.gninatypes │ │ ├── CASF_SET_4_0.gninatypes │ │ ├── CASF_SET_50_0.gninatypes │ │ ├── CASF_SET_51_0.gninatypes │ │ ├── CASF_SET_52_0.gninatypes │ │ ├── CASF_SET_53_0.gninatypes │ │ ├── CASF_SET_54_0.gninatypes │ │ ├── CASF_SET_55_0.gninatypes │ │ ├── CASF_SET_56_0.gninatypes │ │ ├── CASF_SET_57_0.gninatypes │ │ ├── CASF_SET_58_0.gninatypes │ │ ├── CASF_SET_59_0.gninatypes │ │ ├── CASF_SET_5_0.gninatypes │ │ ├── CASF_SET_60_0.gninatypes │ │ ├── CASF_SET_61_0.gninatypes │ │ ├── CASF_SET_62_0.gninatypes │ │ ├── CASF_SET_63_0.gninatypes │ │ ├── CASF_SET_64_0.gninatypes │ │ ├── CASF_SET_65_0.gninatypes │ │ ├── CASF_SET_66_0.gninatypes │ │ ├── CASF_SET_67_0.gninatypes │ │ ├── CASF_SET_68_0.gninatypes │ │ ├── CASF_SET_69_0.gninatypes │ │ ├── CASF_SET_6_0.gninatypes │ │ ├── CASF_SET_70_0.gninatypes │ │ ├── CASF_SET_71_0.gninatypes │ │ ├── CASF_SET_72_0.gninatypes │ │ ├── CASF_SET_73_0.gninatypes │ │ ├── CASF_SET_74_0.gninatypes │ │ ├── CASF_SET_75_0.gninatypes │ │ ├── CASF_SET_76_0.gninatypes │ │ ├── CASF_SET_77_0.gninatypes │ │ ├── CASF_SET_78_0.gninatypes │ │ ├── CASF_SET_79_0.gninatypes │ │ ├── CASF_SET_7_0.gninatypes │ │ ├── CASF_SET_80_0.gninatypes │ │ ├── CASF_SET_81_0.gninatypes │ │ ├── CASF_SET_82_0.gninatypes │ │ ├── CASF_SET_83_0.gninatypes │ │ ├── CASF_SET_84_0.gninatypes │ │ ├── CASF_SET_85_0.gninatypes │ │ ├── CASF_SET_86_0.gninatypes │ │ ├── CASF_SET_87_0.gninatypes │ │ ├── CASF_SET_88_0.gninatypes │ │ ├── CASF_SET_89_0.gninatypes │ │ ├── CASF_SET_8_0.gninatypes │ │ ├── CASF_SET_90_0.gninatypes │ │ ├── CASF_SET_91_0.gninatypes │ │ ├── CASF_SET_92_0.gninatypes │ │ ├── CASF_SET_93_0.gninatypes │ │ ├── CASF_SET_94_0.gninatypes │ │ ├── CASF_SET_95_0.gninatypes │ │ ├── CASF_SET_96_0.gninatypes │ │ ├── CASF_SET_97_0.gninatypes │ │ ├── CASF_SET_98_0.gninatypes │ │ ├── CASF_SET_99_0.gninatypes │ │ └── CASF_SET_9_0.gninatypes │ ├── casf_test_structs_pharms │ │ ├── CASF_SET_0_0.gninatypes │ │ ├── CASF_SET_100_0.gninatypes │ │ ├── CASF_SET_101_0.gninatypes │ │ ├── CASF_SET_102_0.gninatypes │ │ ├── CASF_SET_103_0.gninatypes │ │ ├── CASF_SET_104_0.gninatypes │ │ ├── CASF_SET_105_0.gninatypes │ │ ├── CASF_SET_106_0.gninatypes │ │ ├── CASF_SET_107_0.gninatypes │ │ ├── CASF_SET_108_0.gninatypes │ │ ├── CASF_SET_109_0.gninatypes │ │ ├── CASF_SET_10_0.gninatypes │ │ ├── CASF_SET_110_0.gninatypes │ │ ├── CASF_SET_111_0.gninatypes │ │ ├── CASF_SET_112_0.gninatypes │ │ ├── CASF_SET_113_0.gninatypes │ │ ├── CASF_SET_114_0.gninatypes │ │ ├── CASF_SET_115_0.gninatypes │ │ ├── CASF_SET_116_0.gninatypes │ │ ├── CASF_SET_117_0.gninatypes │ │ ├── CASF_SET_118_0.gninatypes │ │ ├── CASF_SET_119_0.gninatypes │ │ ├── CASF_SET_11_0.gninatypes │ │ ├── CASF_SET_120_0.gninatypes │ │ ├── CASF_SET_121_0.gninatypes │ │ ├── CASF_SET_122_0.gninatypes │ │ ├── CASF_SET_123_0.gninatypes │ │ ├── CASF_SET_124_0.gninatypes │ │ ├── CASF_SET_125_0.gninatypes │ │ ├── CASF_SET_126_0.gninatypes │ │ ├── CASF_SET_127_0.gninatypes │ │ ├── CASF_SET_128_0.gninatypes │ │ ├── CASF_SET_129_0.gninatypes │ │ ├── CASF_SET_12_0.gninatypes │ │ ├── CASF_SET_130_0.gninatypes │ │ ├── CASF_SET_131_0.gninatypes │ │ ├── CASF_SET_132_0.gninatypes │ │ ├── CASF_SET_133_0.gninatypes │ │ ├── CASF_SET_134_0.gninatypes │ │ ├── CASF_SET_135_0.gninatypes │ │ ├── CASF_SET_136_0.gninatypes │ │ ├── CASF_SET_137_0.gninatypes │ │ ├── CASF_SET_138_0.gninatypes │ │ ├── CASF_SET_139_0.gninatypes │ │ ├── CASF_SET_13_0.gninatypes │ │ ├── CASF_SET_140_0.gninatypes │ │ ├── CASF_SET_141_0.gninatypes │ │ ├── CASF_SET_142_0.gninatypes │ │ ├── CASF_SET_143_0.gninatypes │ │ ├── CASF_SET_144_0.gninatypes │ │ ├── CASF_SET_145_0.gninatypes │ │ ├── CASF_SET_146_0.gninatypes │ │ ├── CASF_SET_147_0.gninatypes │ │ ├── CASF_SET_148_0.gninatypes │ │ ├── CASF_SET_149_0.gninatypes │ │ ├── CASF_SET_14_0.gninatypes │ │ ├── CASF_SET_150_0.gninatypes │ │ ├── CASF_SET_151_0.gninatypes │ │ ├── CASF_SET_152_0.gninatypes │ │ ├── CASF_SET_153_0.gninatypes │ │ ├── CASF_SET_154_0.gninatypes │ │ ├── CASF_SET_155_0.gninatypes │ │ ├── CASF_SET_156_0.gninatypes │ │ ├── CASF_SET_157_0.gninatypes │ │ ├── CASF_SET_158_0.gninatypes │ │ ├── CASF_SET_159_0.gninatypes │ │ ├── CASF_SET_15_0.gninatypes │ │ ├── CASF_SET_160_0.gninatypes │ │ ├── CASF_SET_161_0.gninatypes │ │ ├── CASF_SET_162_0.gninatypes │ │ ├── CASF_SET_163_0.gninatypes │ │ ├── CASF_SET_164_0.gninatypes │ │ ├── CASF_SET_165_0.gninatypes │ │ ├── CASF_SET_166_0.gninatypes │ │ ├── CASF_SET_167_0.gninatypes │ │ ├── CASF_SET_168_0.gninatypes │ │ ├── CASF_SET_169_0.gninatypes │ │ ├── CASF_SET_16_0.gninatypes │ │ ├── CASF_SET_170_0.gninatypes │ │ ├── CASF_SET_171_0.gninatypes │ │ ├── CASF_SET_172_0.gninatypes │ │ ├── CASF_SET_173_0.gninatypes │ │ ├── CASF_SET_174_0.gninatypes │ │ ├── CASF_SET_175_0.gninatypes │ │ ├── CASF_SET_176_0.gninatypes │ │ ├── CASF_SET_177_0.gninatypes │ │ ├── CASF_SET_178_0.gninatypes │ │ ├── CASF_SET_179_0.gninatypes │ │ ├── CASF_SET_17_0.gninatypes │ │ ├── CASF_SET_180_0.gninatypes │ │ ├── CASF_SET_181_0.gninatypes │ │ ├── CASF_SET_182_0.gninatypes │ │ ├── CASF_SET_183_0.gninatypes │ │ ├── CASF_SET_184_0.gninatypes │ │ ├── CASF_SET_185_0.gninatypes │ │ ├── CASF_SET_186_0.gninatypes │ │ ├── CASF_SET_187_0.gninatypes │ │ ├── CASF_SET_18_0.gninatypes │ │ ├── CASF_SET_19_0.gninatypes │ │ ├── CASF_SET_1_0.gninatypes │ │ ├── CASF_SET_20_0.gninatypes │ │ ├── CASF_SET_21_0.gninatypes │ │ ├── CASF_SET_22_0.gninatypes │ │ ├── CASF_SET_23_0.gninatypes │ │ ├── CASF_SET_24_0.gninatypes │ │ ├── CASF_SET_25_0.gninatypes │ │ ├── CASF_SET_26_0.gninatypes │ │ ├── CASF_SET_27_0.gninatypes │ │ ├── CASF_SET_28_0.gninatypes │ │ ├── CASF_SET_29_0.gninatypes │ │ ├── CASF_SET_2_0.gninatypes │ │ ├── CASF_SET_30_0.gninatypes │ │ ├── CASF_SET_31_0.gninatypes │ │ ├── CASF_SET_32_0.gninatypes │ │ ├── CASF_SET_33_0.gninatypes │ │ ├── CASF_SET_34_0.gninatypes │ │ ├── CASF_SET_35_0.gninatypes │ │ ├── CASF_SET_36_0.gninatypes │ │ ├── CASF_SET_37_0.gninatypes │ │ ├── CASF_SET_38_0.gninatypes │ │ ├── CASF_SET_39_0.gninatypes │ │ ├── CASF_SET_3_0.gninatypes │ │ ├── CASF_SET_40_0.gninatypes │ │ ├── CASF_SET_41_0.gninatypes │ │ ├── CASF_SET_42_0.gninatypes │ │ ├── CASF_SET_43_0.gninatypes │ │ ├── CASF_SET_44_0.gninatypes │ │ ├── CASF_SET_45_0.gninatypes │ │ ├── CASF_SET_46_0.gninatypes │ │ ├── CASF_SET_47_0.gninatypes │ │ ├── CASF_SET_48_0.gninatypes │ │ ├── CASF_SET_49_0.gninatypes │ │ ├── CASF_SET_4_0.gninatypes │ │ ├── CASF_SET_50_0.gninatypes │ │ ├── CASF_SET_51_0.gninatypes │ │ ├── CASF_SET_52_0.gninatypes │ │ ├── CASF_SET_53_0.gninatypes │ │ ├── CASF_SET_54_0.gninatypes │ │ ├── CASF_SET_55_0.gninatypes │ │ ├── CASF_SET_56_0.gninatypes │ │ ├── CASF_SET_57_0.gninatypes │ │ ├── CASF_SET_58_0.gninatypes │ │ ├── CASF_SET_59_0.gninatypes │ │ ├── CASF_SET_5_0.gninatypes │ │ ├── CASF_SET_60_0.gninatypes │ │ ├── CASF_SET_61_0.gninatypes │ │ ├── CASF_SET_62_0.gninatypes │ │ ├── CASF_SET_63_0.gninatypes │ │ ├── CASF_SET_64_0.gninatypes │ │ ├── CASF_SET_65_0.gninatypes │ │ ├── CASF_SET_66_0.gninatypes │ │ ├── CASF_SET_67_0.gninatypes │ │ ├── CASF_SET_68_0.gninatypes │ │ ├── CASF_SET_69_0.gninatypes │ │ ├── CASF_SET_6_0.gninatypes │ │ ├── CASF_SET_70_0.gninatypes │ │ ├── CASF_SET_71_0.gninatypes │ │ ├── CASF_SET_72_0.gninatypes │ │ ├── CASF_SET_73_0.gninatypes │ │ ├── CASF_SET_74_0.gninatypes │ │ ├── CASF_SET_75_0.gninatypes │ │ ├── CASF_SET_76_0.gninatypes │ │ ├── CASF_SET_77_0.gninatypes │ │ ├── CASF_SET_78_0.gninatypes │ │ ├── CASF_SET_79_0.gninatypes │ │ ├── CASF_SET_7_0.gninatypes │ │ ├── CASF_SET_80_0.gninatypes │ │ ├── CASF_SET_81_0.gninatypes │ │ ├── CASF_SET_82_0.gninatypes │ │ ├── CASF_SET_83_0.gninatypes │ │ ├── CASF_SET_84_0.gninatypes │ │ ├── CASF_SET_85_0.gninatypes │ │ ├── CASF_SET_86_0.gninatypes │ │ ├── CASF_SET_87_0.gninatypes │ │ ├── CASF_SET_88_0.gninatypes │ │ ├── CASF_SET_89_0.gninatypes │ │ ├── CASF_SET_8_0.gninatypes │ │ ├── CASF_SET_90_0.gninatypes │ │ ├── CASF_SET_91_0.gninatypes │ │ ├── CASF_SET_92_0.gninatypes │ │ ├── CASF_SET_93_0.gninatypes │ │ ├── CASF_SET_94_0.gninatypes │ │ ├── CASF_SET_95_0.gninatypes │ │ ├── CASF_SET_96_0.gninatypes │ │ ├── CASF_SET_97_0.gninatypes │ │ ├── CASF_SET_98_0.gninatypes │ │ ├── CASF_SET_99_0.gninatypes │ │ └── CASF_SET_9_0.gninatypes │ ├── data_casf.txt │ ├── data_pdbbind_2019_refined.txt │ ├── data_zinc_test.txt │ ├── data_zinc_train.txt │ ├── data_zinc_valid.txt │ ├── pdbbind_2019_refined_structs.types │ ├── pdbbind_2019_refined_structs_frags │ │ ├── PDBbind_SET_0_0.gninatypes │ │ ├── PDBbind_SET_100_0.gninatypes │ │ ├── PDBbind_SET_101_0.gninatypes │ │ ├── PDBbind_SET_102_0.gninatypes │ │ ├── PDBbind_SET_103_0.gninatypes │ │ ├── PDBbind_SET_104_0.gninatypes │ │ ├── PDBbind_SET_105_0.gninatypes │ │ ├── PDBbind_SET_106_0.gninatypes │ │ ├── PDBbind_SET_107_0.gninatypes │ │ ├── PDBbind_SET_108_0.gninatypes │ │ ├── PDBbind_SET_109_0.gninatypes │ │ ├── PDBbind_SET_10_0.gninatypes │ │ ├── PDBbind_SET_110_0.gninatypes │ │ ├── PDBbind_SET_111_0.gninatypes │ │ ├── PDBbind_SET_112_0.gninatypes │ │ ├── PDBbind_SET_113_0.gninatypes │ │ ├── PDBbind_SET_114_0.gninatypes │ │ ├── PDBbind_SET_115_0.gninatypes │ │ ├── PDBbind_SET_116_0.gninatypes │ │ ├── PDBbind_SET_117_0.gninatypes │ │ ├── PDBbind_SET_118_0.gninatypes │ │ ├── PDBbind_SET_119_0.gninatypes │ │ ├── PDBbind_SET_11_0.gninatypes │ │ ├── PDBbind_SET_120_0.gninatypes │ │ ├── PDBbind_SET_121_0.gninatypes │ │ ├── PDBbind_SET_122_0.gninatypes │ │ ├── PDBbind_SET_123_0.gninatypes │ │ ├── PDBbind_SET_124_0.gninatypes │ │ ├── PDBbind_SET_125_0.gninatypes │ │ ├── PDBbind_SET_126_0.gninatypes │ │ ├── PDBbind_SET_127_0.gninatypes │ │ ├── PDBbind_SET_128_0.gninatypes │ │ ├── PDBbind_SET_129_0.gninatypes │ │ ├── PDBbind_SET_12_0.gninatypes │ │ ├── PDBbind_SET_130_0.gninatypes │ │ ├── PDBbind_SET_131_0.gninatypes │ │ ├── PDBbind_SET_132_0.gninatypes │ │ ├── PDBbind_SET_133_0.gninatypes │ │ ├── PDBbind_SET_134_0.gninatypes │ │ ├── PDBbind_SET_135_0.gninatypes │ │ ├── PDBbind_SET_136_0.gninatypes │ │ ├── PDBbind_SET_137_0.gninatypes │ │ ├── PDBbind_SET_138_0.gninatypes │ │ ├── PDBbind_SET_139_0.gninatypes │ │ ├── PDBbind_SET_13_0.gninatypes │ │ ├── PDBbind_SET_140_0.gninatypes │ │ ├── PDBbind_SET_141_0.gninatypes │ │ ├── PDBbind_SET_142_0.gninatypes │ │ ├── PDBbind_SET_143_0.gninatypes │ │ ├── PDBbind_SET_144_0.gninatypes │ │ ├── PDBbind_SET_145_0.gninatypes │ │ ├── PDBbind_SET_146_0.gninatypes │ │ ├── PDBbind_SET_147_0.gninatypes │ │ ├── PDBbind_SET_148_0.gninatypes │ │ ├── PDBbind_SET_149_0.gninatypes │ │ ├── PDBbind_SET_14_0.gninatypes │ │ ├── PDBbind_SET_150_0.gninatypes │ │ ├── PDBbind_SET_151_0.gninatypes │ │ ├── PDBbind_SET_152_0.gninatypes │ │ ├── PDBbind_SET_153_0.gninatypes │ │ ├── PDBbind_SET_154_0.gninatypes │ │ ├── PDBbind_SET_155_0.gninatypes │ │ ├── PDBbind_SET_156_0.gninatypes │ │ ├── PDBbind_SET_157_0.gninatypes │ │ ├── PDBbind_SET_158_0.gninatypes │ │ ├── PDBbind_SET_159_0.gninatypes │ │ ├── PDBbind_SET_15_0.gninatypes │ │ ├── PDBbind_SET_160_0.gninatypes │ │ ├── PDBbind_SET_161_0.gninatypes │ │ ├── PDBbind_SET_162_0.gninatypes │ │ ├── PDBbind_SET_163_0.gninatypes │ │ ├── PDBbind_SET_164_0.gninatypes │ │ ├── PDBbind_SET_165_0.gninatypes │ │ ├── PDBbind_SET_166_0.gninatypes │ │ ├── PDBbind_SET_167_0.gninatypes │ │ ├── PDBbind_SET_168_0.gninatypes │ │ ├── PDBbind_SET_169_0.gninatypes │ │ ├── PDBbind_SET_16_0.gninatypes │ │ ├── PDBbind_SET_170_0.gninatypes │ │ ├── PDBbind_SET_171_0.gninatypes │ │ ├── PDBbind_SET_172_0.gninatypes │ │ ├── PDBbind_SET_173_0.gninatypes │ │ ├── PDBbind_SET_174_0.gninatypes │ │ ├── PDBbind_SET_175_0.gninatypes │ │ ├── PDBbind_SET_176_0.gninatypes │ │ ├── PDBbind_SET_177_0.gninatypes │ │ ├── PDBbind_SET_178_0.gninatypes │ │ ├── PDBbind_SET_179_0.gninatypes │ │ ├── PDBbind_SET_17_0.gninatypes │ │ ├── PDBbind_SET_180_0.gninatypes │ │ ├── PDBbind_SET_181_0.gninatypes │ │ ├── PDBbind_SET_182_0.gninatypes │ │ ├── PDBbind_SET_183_0.gninatypes │ │ ├── PDBbind_SET_184_0.gninatypes │ │ ├── PDBbind_SET_185_0.gninatypes │ │ ├── PDBbind_SET_186_0.gninatypes │ │ ├── PDBbind_SET_187_0.gninatypes │ │ ├── PDBbind_SET_188_0.gninatypes │ │ ├── PDBbind_SET_189_0.gninatypes │ │ ├── PDBbind_SET_18_0.gninatypes │ │ ├── PDBbind_SET_190_0.gninatypes │ │ ├── PDBbind_SET_191_0.gninatypes │ │ ├── PDBbind_SET_192_0.gninatypes │ │ ├── PDBbind_SET_193_0.gninatypes │ │ ├── PDBbind_SET_194_0.gninatypes │ │ ├── PDBbind_SET_195_0.gninatypes │ │ ├── PDBbind_SET_196_0.gninatypes │ │ ├── PDBbind_SET_197_0.gninatypes │ │ ├── PDBbind_SET_198_0.gninatypes │ │ ├── PDBbind_SET_199_0.gninatypes │ │ ├── PDBbind_SET_19_0.gninatypes │ │ ├── PDBbind_SET_1_0.gninatypes │ │ ├── PDBbind_SET_200_0.gninatypes │ │ ├── PDBbind_SET_201_0.gninatypes │ │ ├── PDBbind_SET_202_0.gninatypes │ │ ├── PDBbind_SET_203_0.gninatypes │ │ ├── PDBbind_SET_204_0.gninatypes │ │ ├── PDBbind_SET_205_0.gninatypes │ │ ├── PDBbind_SET_206_0.gninatypes │ │ ├── PDBbind_SET_207_0.gninatypes │ │ ├── PDBbind_SET_208_0.gninatypes │ │ ├── PDBbind_SET_209_0.gninatypes │ │ ├── PDBbind_SET_20_0.gninatypes │ │ ├── PDBbind_SET_210_0.gninatypes │ │ ├── PDBbind_SET_211_0.gninatypes │ │ ├── PDBbind_SET_212_0.gninatypes │ │ ├── PDBbind_SET_213_0.gninatypes │ │ ├── PDBbind_SET_214_0.gninatypes │ │ ├── PDBbind_SET_215_0.gninatypes │ │ ├── PDBbind_SET_216_0.gninatypes │ │ ├── PDBbind_SET_217_0.gninatypes │ │ ├── PDBbind_SET_218_0.gninatypes │ │ ├── PDBbind_SET_219_0.gninatypes │ │ ├── PDBbind_SET_21_0.gninatypes │ │ ├── PDBbind_SET_220_0.gninatypes │ │ ├── PDBbind_SET_221_0.gninatypes │ │ ├── PDBbind_SET_222_0.gninatypes │ │ ├── PDBbind_SET_223_0.gninatypes │ │ ├── PDBbind_SET_224_0.gninatypes │ │ ├── PDBbind_SET_225_0.gninatypes │ │ ├── PDBbind_SET_226_0.gninatypes │ │ ├── PDBbind_SET_227_0.gninatypes │ │ ├── PDBbind_SET_228_0.gninatypes │ │ ├── PDBbind_SET_229_0.gninatypes │ │ ├── PDBbind_SET_22_0.gninatypes │ │ ├── PDBbind_SET_230_0.gninatypes │ │ ├── PDBbind_SET_231_0.gninatypes │ │ ├── PDBbind_SET_232_0.gninatypes │ │ ├── PDBbind_SET_233_0.gninatypes │ │ ├── PDBbind_SET_234_0.gninatypes │ │ ├── PDBbind_SET_235_0.gninatypes │ │ ├── PDBbind_SET_236_0.gninatypes │ │ ├── PDBbind_SET_237_0.gninatypes │ │ ├── PDBbind_SET_238_0.gninatypes │ │ ├── PDBbind_SET_239_0.gninatypes │ │ ├── PDBbind_SET_23_0.gninatypes │ │ ├── PDBbind_SET_240_0.gninatypes │ │ ├── PDBbind_SET_241_0.gninatypes │ │ ├── PDBbind_SET_242_0.gninatypes │ │ ├── PDBbind_SET_243_0.gninatypes │ │ ├── PDBbind_SET_244_0.gninatypes │ │ ├── PDBbind_SET_245_0.gninatypes │ │ ├── PDBbind_SET_246_0.gninatypes │ │ ├── PDBbind_SET_247_0.gninatypes │ │ ├── PDBbind_SET_248_0.gninatypes │ │ ├── PDBbind_SET_249_0.gninatypes │ │ ├── PDBbind_SET_24_0.gninatypes │ │ ├── PDBbind_SET_250_0.gninatypes │ │ ├── PDBbind_SET_251_0.gninatypes │ │ ├── PDBbind_SET_252_0.gninatypes │ │ ├── PDBbind_SET_253_0.gninatypes │ │ ├── PDBbind_SET_254_0.gninatypes │ │ ├── PDBbind_SET_255_0.gninatypes │ │ ├── PDBbind_SET_256_0.gninatypes │ │ ├── PDBbind_SET_257_0.gninatypes │ │ ├── PDBbind_SET_258_0.gninatypes │ │ ├── PDBbind_SET_259_0.gninatypes │ │ ├── PDBbind_SET_25_0.gninatypes │ │ ├── PDBbind_SET_260_0.gninatypes │ │ ├── PDBbind_SET_261_0.gninatypes │ │ ├── PDBbind_SET_262_0.gninatypes │ │ ├── PDBbind_SET_263_0.gninatypes │ │ ├── PDBbind_SET_264_0.gninatypes │ │ ├── PDBbind_SET_265_0.gninatypes │ │ ├── PDBbind_SET_266_0.gninatypes │ │ ├── PDBbind_SET_267_0.gninatypes │ │ ├── PDBbind_SET_268_0.gninatypes │ │ ├── PDBbind_SET_269_0.gninatypes │ │ ├── PDBbind_SET_26_0.gninatypes │ │ ├── PDBbind_SET_270_0.gninatypes │ │ ├── PDBbind_SET_271_0.gninatypes │ │ ├── PDBbind_SET_272_0.gninatypes │ │ ├── PDBbind_SET_273_0.gninatypes │ │ ├── PDBbind_SET_274_0.gninatypes │ │ ├── PDBbind_SET_275_0.gninatypes │ │ ├── PDBbind_SET_276_0.gninatypes │ │ ├── PDBbind_SET_277_0.gninatypes │ │ ├── PDBbind_SET_278_0.gninatypes │ │ ├── PDBbind_SET_279_0.gninatypes │ │ ├── PDBbind_SET_27_0.gninatypes │ │ ├── PDBbind_SET_280_0.gninatypes │ │ ├── PDBbind_SET_281_0.gninatypes │ │ ├── PDBbind_SET_282_0.gninatypes │ │ ├── PDBbind_SET_283_0.gninatypes │ │ ├── PDBbind_SET_284_0.gninatypes │ │ ├── PDBbind_SET_285_0.gninatypes │ │ ├── PDBbind_SET_286_0.gninatypes │ │ ├── PDBbind_SET_287_0.gninatypes │ │ ├── PDBbind_SET_288_0.gninatypes │ │ ├── PDBbind_SET_289_0.gninatypes │ │ ├── PDBbind_SET_28_0.gninatypes │ │ ├── PDBbind_SET_290_0.gninatypes │ │ ├── PDBbind_SET_291_0.gninatypes │ │ ├── PDBbind_SET_292_0.gninatypes │ │ ├── PDBbind_SET_293_0.gninatypes │ │ ├── PDBbind_SET_294_0.gninatypes │ │ ├── PDBbind_SET_295_0.gninatypes │ │ ├── PDBbind_SET_296_0.gninatypes │ │ ├── PDBbind_SET_297_0.gninatypes │ │ ├── PDBbind_SET_298_0.gninatypes │ │ ├── PDBbind_SET_299_0.gninatypes │ │ ├── PDBbind_SET_29_0.gninatypes │ │ ├── PDBbind_SET_2_0.gninatypes │ │ ├── PDBbind_SET_300_0.gninatypes │ │ ├── PDBbind_SET_301_0.gninatypes │ │ ├── PDBbind_SET_302_0.gninatypes │ │ ├── PDBbind_SET_303_0.gninatypes │ │ ├── PDBbind_SET_304_0.gninatypes │ │ ├── PDBbind_SET_305_0.gninatypes │ │ ├── PDBbind_SET_306_0.gninatypes │ │ ├── PDBbind_SET_307_0.gninatypes │ │ ├── PDBbind_SET_308_0.gninatypes │ │ ├── PDBbind_SET_309_0.gninatypes │ │ ├── PDBbind_SET_30_0.gninatypes │ │ ├── PDBbind_SET_310_0.gninatypes │ │ ├── PDBbind_SET_311_0.gninatypes │ │ ├── PDBbind_SET_312_0.gninatypes │ │ ├── PDBbind_SET_313_0.gninatypes │ │ ├── PDBbind_SET_314_0.gninatypes │ │ ├── PDBbind_SET_315_0.gninatypes │ │ ├── PDBbind_SET_316_0.gninatypes │ │ ├── PDBbind_SET_317_0.gninatypes │ │ ├── PDBbind_SET_318_0.gninatypes │ │ ├── PDBbind_SET_319_0.gninatypes │ │ ├── PDBbind_SET_31_0.gninatypes │ │ ├── PDBbind_SET_320_0.gninatypes │ │ ├── PDBbind_SET_32_0.gninatypes │ │ ├── PDBbind_SET_33_0.gninatypes │ │ ├── PDBbind_SET_34_0.gninatypes │ │ ├── PDBbind_SET_35_0.gninatypes │ │ ├── PDBbind_SET_36_0.gninatypes │ │ ├── PDBbind_SET_37_0.gninatypes │ │ ├── PDBbind_SET_38_0.gninatypes │ │ ├── PDBbind_SET_39_0.gninatypes │ │ ├── PDBbind_SET_3_0.gninatypes │ │ ├── PDBbind_SET_40_0.gninatypes │ │ ├── PDBbind_SET_41_0.gninatypes │ │ ├── PDBbind_SET_42_0.gninatypes │ │ ├── PDBbind_SET_43_0.gninatypes │ │ ├── PDBbind_SET_44_0.gninatypes │ │ ├── PDBbind_SET_45_0.gninatypes │ │ ├── PDBbind_SET_46_0.gninatypes │ │ ├── PDBbind_SET_47_0.gninatypes │ │ ├── PDBbind_SET_48_0.gninatypes │ │ ├── PDBbind_SET_49_0.gninatypes │ │ ├── PDBbind_SET_4_0.gninatypes │ │ ├── PDBbind_SET_50_0.gninatypes │ │ ├── PDBbind_SET_51_0.gninatypes │ │ ├── PDBbind_SET_52_0.gninatypes │ │ ├── PDBbind_SET_53_0.gninatypes │ │ ├── PDBbind_SET_54_0.gninatypes │ │ ├── PDBbind_SET_55_0.gninatypes │ │ ├── PDBbind_SET_56_0.gninatypes │ │ ├── PDBbind_SET_57_0.gninatypes │ │ ├── PDBbind_SET_58_0.gninatypes │ │ ├── PDBbind_SET_59_0.gninatypes │ │ ├── PDBbind_SET_5_0.gninatypes │ │ ├── PDBbind_SET_60_0.gninatypes │ │ ├── PDBbind_SET_61_0.gninatypes │ │ ├── PDBbind_SET_62_0.gninatypes │ │ ├── PDBbind_SET_63_0.gninatypes │ │ ├── PDBbind_SET_64_0.gninatypes │ │ ├── PDBbind_SET_65_0.gninatypes │ │ ├── PDBbind_SET_66_0.gninatypes │ │ ├── PDBbind_SET_67_0.gninatypes │ │ ├── PDBbind_SET_68_0.gninatypes │ │ ├── PDBbind_SET_69_0.gninatypes │ │ ├── PDBbind_SET_6_0.gninatypes │ │ ├── PDBbind_SET_70_0.gninatypes │ │ ├── PDBbind_SET_71_0.gninatypes │ │ ├── PDBbind_SET_72_0.gninatypes │ │ ├── PDBbind_SET_73_0.gninatypes │ │ ├── PDBbind_SET_74_0.gninatypes │ │ ├── PDBbind_SET_75_0.gninatypes │ │ ├── PDBbind_SET_76_0.gninatypes │ │ ├── PDBbind_SET_77_0.gninatypes │ │ ├── PDBbind_SET_78_0.gninatypes │ │ ├── PDBbind_SET_79_0.gninatypes │ │ ├── PDBbind_SET_7_0.gninatypes │ │ ├── PDBbind_SET_80_0.gninatypes │ │ ├── PDBbind_SET_81_0.gninatypes │ │ ├── PDBbind_SET_82_0.gninatypes │ │ ├── PDBbind_SET_83_0.gninatypes │ │ ├── PDBbind_SET_84_0.gninatypes │ │ ├── PDBbind_SET_85_0.gninatypes │ │ ├── PDBbind_SET_86_0.gninatypes │ │ ├── PDBbind_SET_87_0.gninatypes │ │ ├── PDBbind_SET_88_0.gninatypes │ │ ├── PDBbind_SET_89_0.gninatypes │ │ ├── PDBbind_SET_8_0.gninatypes │ │ ├── PDBbind_SET_90_0.gninatypes │ │ ├── PDBbind_SET_91_0.gninatypes │ │ ├── PDBbind_SET_92_0.gninatypes │ │ ├── PDBbind_SET_93_0.gninatypes │ │ ├── PDBbind_SET_94_0.gninatypes │ │ ├── PDBbind_SET_95_0.gninatypes │ │ ├── PDBbind_SET_96_0.gninatypes │ │ ├── PDBbind_SET_97_0.gninatypes │ │ ├── PDBbind_SET_98_0.gninatypes │ │ ├── PDBbind_SET_99_0.gninatypes │ │ └── PDBbind_SET_9_0.gninatypes │ └── pdbbind_2019_refined_structs_pharms │ │ ├── PDBbind_SET_0_0.gninatypes │ │ ├── PDBbind_SET_100_0.gninatypes │ │ ├── PDBbind_SET_101_0.gninatypes │ │ ├── PDBbind_SET_102_0.gninatypes │ │ ├── PDBbind_SET_103_0.gninatypes │ │ ├── PDBbind_SET_104_0.gninatypes │ │ ├── PDBbind_SET_105_0.gninatypes │ │ ├── PDBbind_SET_106_0.gninatypes │ │ ├── PDBbind_SET_107_0.gninatypes │ │ ├── PDBbind_SET_108_0.gninatypes │ │ ├── PDBbind_SET_109_0.gninatypes │ │ ├── PDBbind_SET_10_0.gninatypes │ │ ├── PDBbind_SET_110_0.gninatypes │ │ ├── PDBbind_SET_111_0.gninatypes │ │ ├── PDBbind_SET_112_0.gninatypes │ │ ├── PDBbind_SET_113_0.gninatypes │ │ ├── PDBbind_SET_114_0.gninatypes │ │ ├── PDBbind_SET_115_0.gninatypes │ │ ├── PDBbind_SET_116_0.gninatypes │ │ ├── PDBbind_SET_117_0.gninatypes │ │ ├── PDBbind_SET_118_0.gninatypes │ │ ├── PDBbind_SET_119_0.gninatypes │ │ ├── PDBbind_SET_11_0.gninatypes │ │ ├── PDBbind_SET_120_0.gninatypes │ │ ├── PDBbind_SET_121_0.gninatypes │ │ ├── PDBbind_SET_122_0.gninatypes │ │ ├── PDBbind_SET_123_0.gninatypes │ │ ├── PDBbind_SET_124_0.gninatypes │ │ ├── PDBbind_SET_125_0.gninatypes │ │ ├── PDBbind_SET_126_0.gninatypes │ │ ├── PDBbind_SET_127_0.gninatypes │ │ ├── PDBbind_SET_128_0.gninatypes │ │ ├── PDBbind_SET_129_0.gninatypes │ │ ├── PDBbind_SET_12_0.gninatypes │ │ ├── PDBbind_SET_130_0.gninatypes │ │ ├── PDBbind_SET_131_0.gninatypes │ │ ├── PDBbind_SET_132_0.gninatypes │ │ ├── PDBbind_SET_133_0.gninatypes │ │ ├── PDBbind_SET_134_0.gninatypes │ │ ├── PDBbind_SET_135_0.gninatypes │ │ ├── PDBbind_SET_136_0.gninatypes │ │ ├── PDBbind_SET_137_0.gninatypes │ │ ├── PDBbind_SET_138_0.gninatypes │ │ ├── PDBbind_SET_139_0.gninatypes │ │ ├── PDBbind_SET_13_0.gninatypes │ │ ├── PDBbind_SET_140_0.gninatypes │ │ ├── PDBbind_SET_141_0.gninatypes │ │ ├── PDBbind_SET_142_0.gninatypes │ │ ├── PDBbind_SET_143_0.gninatypes │ │ ├── PDBbind_SET_144_0.gninatypes │ │ ├── PDBbind_SET_145_0.gninatypes │ │ ├── PDBbind_SET_146_0.gninatypes │ │ ├── PDBbind_SET_147_0.gninatypes │ │ ├── PDBbind_SET_148_0.gninatypes │ │ ├── PDBbind_SET_149_0.gninatypes │ │ ├── PDBbind_SET_14_0.gninatypes │ │ ├── PDBbind_SET_150_0.gninatypes │ │ ├── PDBbind_SET_151_0.gninatypes │ │ ├── PDBbind_SET_152_0.gninatypes │ │ ├── PDBbind_SET_153_0.gninatypes │ │ ├── PDBbind_SET_154_0.gninatypes │ │ ├── PDBbind_SET_155_0.gninatypes │ │ ├── PDBbind_SET_156_0.gninatypes │ │ ├── PDBbind_SET_157_0.gninatypes │ │ ├── PDBbind_SET_158_0.gninatypes │ │ ├── PDBbind_SET_159_0.gninatypes │ │ ├── PDBbind_SET_15_0.gninatypes │ │ ├── PDBbind_SET_160_0.gninatypes │ │ ├── PDBbind_SET_161_0.gninatypes │ │ ├── PDBbind_SET_162_0.gninatypes │ │ ├── PDBbind_SET_163_0.gninatypes │ │ ├── PDBbind_SET_164_0.gninatypes │ │ ├── PDBbind_SET_165_0.gninatypes │ │ ├── PDBbind_SET_166_0.gninatypes │ │ ├── PDBbind_SET_167_0.gninatypes │ │ ├── PDBbind_SET_168_0.gninatypes │ │ ├── PDBbind_SET_169_0.gninatypes │ │ ├── PDBbind_SET_16_0.gninatypes │ │ ├── PDBbind_SET_170_0.gninatypes │ │ ├── PDBbind_SET_171_0.gninatypes │ │ ├── PDBbind_SET_172_0.gninatypes │ │ ├── PDBbind_SET_173_0.gninatypes │ │ ├── PDBbind_SET_174_0.gninatypes │ │ ├── PDBbind_SET_175_0.gninatypes │ │ ├── PDBbind_SET_176_0.gninatypes │ │ ├── PDBbind_SET_177_0.gninatypes │ │ ├── PDBbind_SET_178_0.gninatypes │ │ ├── PDBbind_SET_179_0.gninatypes │ │ ├── PDBbind_SET_17_0.gninatypes │ │ ├── PDBbind_SET_180_0.gninatypes │ │ ├── PDBbind_SET_181_0.gninatypes │ │ ├── PDBbind_SET_182_0.gninatypes │ │ ├── PDBbind_SET_183_0.gninatypes │ │ ├── PDBbind_SET_184_0.gninatypes │ │ ├── PDBbind_SET_185_0.gninatypes │ │ ├── PDBbind_SET_186_0.gninatypes │ │ ├── PDBbind_SET_187_0.gninatypes │ │ ├── PDBbind_SET_188_0.gninatypes │ │ ├── PDBbind_SET_189_0.gninatypes │ │ ├── PDBbind_SET_18_0.gninatypes │ │ ├── PDBbind_SET_190_0.gninatypes │ │ ├── PDBbind_SET_191_0.gninatypes │ │ ├── PDBbind_SET_192_0.gninatypes │ │ ├── PDBbind_SET_193_0.gninatypes │ │ ├── PDBbind_SET_194_0.gninatypes │ │ ├── PDBbind_SET_195_0.gninatypes │ │ ├── PDBbind_SET_196_0.gninatypes │ │ ├── PDBbind_SET_197_0.gninatypes │ │ ├── PDBbind_SET_198_0.gninatypes │ │ ├── PDBbind_SET_199_0.gninatypes │ │ ├── PDBbind_SET_19_0.gninatypes │ │ ├── PDBbind_SET_1_0.gninatypes │ │ ├── PDBbind_SET_200_0.gninatypes │ │ ├── PDBbind_SET_201_0.gninatypes │ │ ├── PDBbind_SET_202_0.gninatypes │ │ ├── PDBbind_SET_203_0.gninatypes │ │ ├── PDBbind_SET_204_0.gninatypes │ │ ├── PDBbind_SET_205_0.gninatypes │ │ ├── PDBbind_SET_206_0.gninatypes │ │ ├── PDBbind_SET_207_0.gninatypes │ │ ├── PDBbind_SET_208_0.gninatypes │ │ ├── PDBbind_SET_209_0.gninatypes │ │ ├── PDBbind_SET_20_0.gninatypes │ │ ├── PDBbind_SET_210_0.gninatypes │ │ ├── PDBbind_SET_211_0.gninatypes │ │ ├── PDBbind_SET_212_0.gninatypes │ │ ├── PDBbind_SET_213_0.gninatypes │ │ ├── PDBbind_SET_214_0.gninatypes │ │ ├── PDBbind_SET_215_0.gninatypes │ │ ├── PDBbind_SET_216_0.gninatypes │ │ ├── PDBbind_SET_217_0.gninatypes │ │ ├── PDBbind_SET_218_0.gninatypes │ │ ├── PDBbind_SET_219_0.gninatypes │ │ ├── PDBbind_SET_21_0.gninatypes │ │ ├── PDBbind_SET_220_0.gninatypes │ │ ├── PDBbind_SET_221_0.gninatypes │ │ ├── PDBbind_SET_222_0.gninatypes │ │ ├── PDBbind_SET_223_0.gninatypes │ │ ├── PDBbind_SET_224_0.gninatypes │ │ ├── PDBbind_SET_225_0.gninatypes │ │ ├── PDBbind_SET_226_0.gninatypes │ │ ├── PDBbind_SET_227_0.gninatypes │ │ ├── PDBbind_SET_228_0.gninatypes │ │ ├── PDBbind_SET_229_0.gninatypes │ │ ├── PDBbind_SET_22_0.gninatypes │ │ ├── PDBbind_SET_230_0.gninatypes │ │ ├── PDBbind_SET_231_0.gninatypes │ │ ├── PDBbind_SET_232_0.gninatypes │ │ ├── PDBbind_SET_233_0.gninatypes │ │ ├── PDBbind_SET_234_0.gninatypes │ │ ├── PDBbind_SET_235_0.gninatypes │ │ ├── PDBbind_SET_236_0.gninatypes │ │ ├── PDBbind_SET_237_0.gninatypes │ │ ├── PDBbind_SET_238_0.gninatypes │ │ ├── PDBbind_SET_239_0.gninatypes │ │ ├── PDBbind_SET_23_0.gninatypes │ │ ├── PDBbind_SET_240_0.gninatypes │ │ ├── PDBbind_SET_241_0.gninatypes │ │ ├── PDBbind_SET_242_0.gninatypes │ │ ├── PDBbind_SET_243_0.gninatypes │ │ ├── PDBbind_SET_244_0.gninatypes │ │ ├── PDBbind_SET_245_0.gninatypes │ │ ├── PDBbind_SET_246_0.gninatypes │ │ ├── PDBbind_SET_247_0.gninatypes │ │ ├── PDBbind_SET_248_0.gninatypes │ │ ├── PDBbind_SET_249_0.gninatypes │ │ ├── PDBbind_SET_24_0.gninatypes │ │ ├── PDBbind_SET_250_0.gninatypes │ │ ├── PDBbind_SET_251_0.gninatypes │ │ ├── PDBbind_SET_252_0.gninatypes │ │ ├── PDBbind_SET_253_0.gninatypes │ │ ├── PDBbind_SET_254_0.gninatypes │ │ ├── PDBbind_SET_255_0.gninatypes │ │ ├── PDBbind_SET_256_0.gninatypes │ │ ├── PDBbind_SET_257_0.gninatypes │ │ ├── PDBbind_SET_258_0.gninatypes │ │ ├── PDBbind_SET_259_0.gninatypes │ │ ├── PDBbind_SET_25_0.gninatypes │ │ ├── PDBbind_SET_260_0.gninatypes │ │ ├── PDBbind_SET_261_0.gninatypes │ │ ├── PDBbind_SET_262_0.gninatypes │ │ ├── PDBbind_SET_263_0.gninatypes │ │ ├── PDBbind_SET_264_0.gninatypes │ │ ├── PDBbind_SET_265_0.gninatypes │ │ ├── PDBbind_SET_266_0.gninatypes │ │ ├── PDBbind_SET_267_0.gninatypes │ │ ├── PDBbind_SET_268_0.gninatypes │ │ ├── PDBbind_SET_269_0.gninatypes │ │ ├── PDBbind_SET_26_0.gninatypes │ │ ├── PDBbind_SET_270_0.gninatypes │ │ ├── PDBbind_SET_271_0.gninatypes │ │ ├── PDBbind_SET_272_0.gninatypes │ │ ├── PDBbind_SET_273_0.gninatypes │ │ ├── PDBbind_SET_274_0.gninatypes │ │ ├── PDBbind_SET_275_0.gninatypes │ │ ├── PDBbind_SET_276_0.gninatypes │ │ ├── PDBbind_SET_277_0.gninatypes │ │ ├── PDBbind_SET_278_0.gninatypes │ │ ├── PDBbind_SET_279_0.gninatypes │ │ ├── PDBbind_SET_27_0.gninatypes │ │ ├── PDBbind_SET_280_0.gninatypes │ │ ├── PDBbind_SET_281_0.gninatypes │ │ ├── PDBbind_SET_282_0.gninatypes │ │ ├── PDBbind_SET_283_0.gninatypes │ │ ├── PDBbind_SET_284_0.gninatypes │ │ ├── PDBbind_SET_285_0.gninatypes │ │ ├── PDBbind_SET_286_0.gninatypes │ │ ├── PDBbind_SET_287_0.gninatypes │ │ ├── PDBbind_SET_288_0.gninatypes │ │ ├── PDBbind_SET_289_0.gninatypes │ │ ├── PDBbind_SET_28_0.gninatypes │ │ ├── PDBbind_SET_290_0.gninatypes │ │ ├── PDBbind_SET_291_0.gninatypes │ │ ├── PDBbind_SET_292_0.gninatypes │ │ ├── PDBbind_SET_293_0.gninatypes │ │ ├── PDBbind_SET_294_0.gninatypes │ │ ├── PDBbind_SET_295_0.gninatypes │ │ ├── PDBbind_SET_296_0.gninatypes │ │ ├── PDBbind_SET_297_0.gninatypes │ │ ├── PDBbind_SET_298_0.gninatypes │ │ ├── PDBbind_SET_299_0.gninatypes │ │ ├── PDBbind_SET_29_0.gninatypes │ │ ├── PDBbind_SET_2_0.gninatypes │ │ ├── PDBbind_SET_300_0.gninatypes │ │ ├── PDBbind_SET_301_0.gninatypes │ │ ├── PDBbind_SET_302_0.gninatypes │ │ ├── PDBbind_SET_303_0.gninatypes │ │ ├── PDBbind_SET_304_0.gninatypes │ │ ├── PDBbind_SET_305_0.gninatypes │ │ ├── PDBbind_SET_306_0.gninatypes │ │ ├── PDBbind_SET_307_0.gninatypes │ │ ├── PDBbind_SET_308_0.gninatypes │ │ ├── PDBbind_SET_309_0.gninatypes │ │ ├── PDBbind_SET_30_0.gninatypes │ │ ├── PDBbind_SET_310_0.gninatypes │ │ ├── PDBbind_SET_311_0.gninatypes │ │ ├── PDBbind_SET_312_0.gninatypes │ │ ├── PDBbind_SET_313_0.gninatypes │ │ ├── PDBbind_SET_314_0.gninatypes │ │ ├── PDBbind_SET_315_0.gninatypes │ │ ├── PDBbind_SET_316_0.gninatypes │ │ ├── PDBbind_SET_317_0.gninatypes │ │ ├── PDBbind_SET_318_0.gninatypes │ │ ├── PDBbind_SET_319_0.gninatypes │ │ ├── PDBbind_SET_31_0.gninatypes │ │ ├── PDBbind_SET_320_0.gninatypes │ │ ├── PDBbind_SET_32_0.gninatypes │ │ ├── PDBbind_SET_33_0.gninatypes │ │ ├── PDBbind_SET_34_0.gninatypes │ │ ├── PDBbind_SET_35_0.gninatypes │ │ ├── PDBbind_SET_36_0.gninatypes │ │ ├── PDBbind_SET_37_0.gninatypes │ │ ├── PDBbind_SET_38_0.gninatypes │ │ ├── PDBbind_SET_39_0.gninatypes │ │ ├── PDBbind_SET_3_0.gninatypes │ │ ├── PDBbind_SET_40_0.gninatypes │ │ ├── PDBbind_SET_41_0.gninatypes │ │ ├── PDBbind_SET_42_0.gninatypes │ │ ├── PDBbind_SET_43_0.gninatypes │ │ ├── PDBbind_SET_44_0.gninatypes │ │ ├── PDBbind_SET_45_0.gninatypes │ │ ├── PDBbind_SET_46_0.gninatypes │ │ ├── PDBbind_SET_47_0.gninatypes │ │ ├── PDBbind_SET_48_0.gninatypes │ │ ├── PDBbind_SET_49_0.gninatypes │ │ ├── PDBbind_SET_4_0.gninatypes │ │ ├── PDBbind_SET_50_0.gninatypes │ │ ├── PDBbind_SET_51_0.gninatypes │ │ ├── PDBbind_SET_52_0.gninatypes │ │ ├── PDBbind_SET_53_0.gninatypes │ │ ├── PDBbind_SET_54_0.gninatypes │ │ ├── PDBbind_SET_55_0.gninatypes │ │ ├── PDBbind_SET_56_0.gninatypes │ │ ├── PDBbind_SET_57_0.gninatypes │ │ ├── PDBbind_SET_58_0.gninatypes │ │ ├── PDBbind_SET_59_0.gninatypes │ │ ├── PDBbind_SET_5_0.gninatypes │ │ ├── PDBbind_SET_60_0.gninatypes │ │ ├── PDBbind_SET_61_0.gninatypes │ │ ├── PDBbind_SET_62_0.gninatypes │ │ ├── PDBbind_SET_63_0.gninatypes │ │ ├── PDBbind_SET_64_0.gninatypes │ │ ├── PDBbind_SET_65_0.gninatypes │ │ ├── PDBbind_SET_66_0.gninatypes │ │ ├── PDBbind_SET_67_0.gninatypes │ │ ├── PDBbind_SET_68_0.gninatypes │ │ ├── PDBbind_SET_69_0.gninatypes │ │ ├── PDBbind_SET_6_0.gninatypes │ │ ├── PDBbind_SET_70_0.gninatypes │ │ ├── PDBbind_SET_71_0.gninatypes │ │ ├── PDBbind_SET_72_0.gninatypes │ │ ├── PDBbind_SET_73_0.gninatypes │ │ ├── PDBbind_SET_74_0.gninatypes │ │ ├── PDBbind_SET_75_0.gninatypes │ │ ├── PDBbind_SET_76_0.gninatypes │ │ ├── PDBbind_SET_77_0.gninatypes │ │ ├── PDBbind_SET_78_0.gninatypes │ │ ├── PDBbind_SET_79_0.gninatypes │ │ ├── PDBbind_SET_7_0.gninatypes │ │ ├── PDBbind_SET_80_0.gninatypes │ │ ├── PDBbind_SET_81_0.gninatypes │ │ ├── PDBbind_SET_82_0.gninatypes │ │ ├── PDBbind_SET_83_0.gninatypes │ │ ├── PDBbind_SET_84_0.gninatypes │ │ ├── PDBbind_SET_85_0.gninatypes │ │ ├── PDBbind_SET_86_0.gninatypes │ │ ├── PDBbind_SET_87_0.gninatypes │ │ ├── PDBbind_SET_88_0.gninatypes │ │ ├── PDBbind_SET_89_0.gninatypes │ │ ├── PDBbind_SET_8_0.gninatypes │ │ ├── PDBbind_SET_90_0.gninatypes │ │ ├── PDBbind_SET_91_0.gninatypes │ │ ├── PDBbind_SET_92_0.gninatypes │ │ ├── PDBbind_SET_93_0.gninatypes │ │ ├── PDBbind_SET_94_0.gninatypes │ │ ├── PDBbind_SET_95_0.gninatypes │ │ ├── PDBbind_SET_96_0.gninatypes │ │ ├── PDBbind_SET_97_0.gninatypes │ │ ├── PDBbind_SET_98_0.gninatypes │ │ ├── PDBbind_SET_99_0.gninatypes │ │ └── PDBbind_SET_9_0.gninatypes ├── prepare_data_from_sdf.py ├── prepare_data_linker_design.py ├── prepare_data_scaffold_elaboration.py ├── prepare_pharmacophoric_information.py ├── scaffold_elaboration │ ├── casf_test_structs.types │ ├── casf_test_structs_frags │ │ ├── CASF_0.gninatypes │ │ ├── CASF_1.gninatypes │ │ ├── CASF_10.gninatypes │ │ ├── CASF_100.gninatypes │ │ ├── CASF_101.gninatypes │ │ ├── CASF_102.gninatypes │ │ ├── CASF_103.gninatypes │ │ ├── CASF_104.gninatypes │ │ ├── CASF_105.gninatypes │ │ ├── CASF_106.gninatypes │ │ ├── CASF_107.gninatypes │ │ ├── CASF_108.gninatypes │ │ ├── CASF_109.gninatypes │ │ ├── CASF_11.gninatypes │ │ ├── CASF_110.gninatypes │ │ ├── CASF_111.gninatypes │ │ ├── CASF_112.gninatypes │ │ ├── CASF_113.gninatypes │ │ ├── CASF_114.gninatypes │ │ ├── CASF_115.gninatypes │ │ ├── CASF_116.gninatypes │ │ ├── CASF_117.gninatypes │ │ ├── CASF_118.gninatypes │ │ ├── CASF_119.gninatypes │ │ ├── CASF_12.gninatypes │ │ ├── CASF_120.gninatypes │ │ ├── CASF_121.gninatypes │ │ ├── CASF_122.gninatypes │ │ ├── CASF_123.gninatypes │ │ ├── CASF_124.gninatypes │ │ ├── CASF_125.gninatypes │ │ ├── CASF_126.gninatypes │ │ ├── CASF_127.gninatypes │ │ ├── CASF_128.gninatypes │ │ ├── CASF_129.gninatypes │ │ ├── CASF_13.gninatypes │ │ ├── CASF_130.gninatypes │ │ ├── CASF_131.gninatypes │ │ ├── CASF_132.gninatypes │ │ ├── CASF_133.gninatypes │ │ ├── CASF_134.gninatypes │ │ ├── CASF_135.gninatypes │ │ ├── CASF_136.gninatypes │ │ ├── CASF_137.gninatypes │ │ ├── CASF_138.gninatypes │ │ ├── CASF_139.gninatypes │ │ ├── CASF_14.gninatypes │ │ ├── CASF_140.gninatypes │ │ ├── CASF_141.gninatypes │ │ ├── CASF_142.gninatypes │ │ ├── CASF_143.gninatypes │ │ ├── CASF_144.gninatypes │ │ ├── CASF_145.gninatypes │ │ ├── CASF_146.gninatypes │ │ ├── CASF_147.gninatypes │ │ ├── CASF_148.gninatypes │ │ ├── CASF_149.gninatypes │ │ ├── CASF_15.gninatypes │ │ ├── CASF_150.gninatypes │ │ ├── CASF_151.gninatypes │ │ ├── CASF_152.gninatypes │ │ ├── CASF_153.gninatypes │ │ ├── CASF_154.gninatypes │ │ ├── CASF_155.gninatypes │ │ ├── CASF_156.gninatypes │ │ ├── CASF_157.gninatypes │ │ ├── CASF_158.gninatypes │ │ ├── CASF_159.gninatypes │ │ ├── CASF_16.gninatypes │ │ ├── CASF_160.gninatypes │ │ ├── CASF_161.gninatypes │ │ ├── CASF_162.gninatypes │ │ ├── CASF_163.gninatypes │ │ ├── CASF_164.gninatypes │ │ ├── CASF_165.gninatypes │ │ ├── CASF_166.gninatypes │ │ ├── CASF_167.gninatypes │ │ ├── CASF_168.gninatypes │ │ ├── CASF_169.gninatypes │ │ ├── CASF_17.gninatypes │ │ ├── CASF_170.gninatypes │ │ ├── CASF_171.gninatypes │ │ ├── CASF_172.gninatypes │ │ ├── CASF_173.gninatypes │ │ ├── CASF_174.gninatypes │ │ ├── CASF_175.gninatypes │ │ ├── CASF_176.gninatypes │ │ ├── CASF_177.gninatypes │ │ ├── CASF_178.gninatypes │ │ ├── CASF_179.gninatypes │ │ ├── CASF_18.gninatypes │ │ ├── CASF_180.gninatypes │ │ ├── CASF_181.gninatypes │ │ ├── CASF_182.gninatypes │ │ ├── CASF_183.gninatypes │ │ ├── CASF_184.gninatypes │ │ ├── CASF_185.gninatypes │ │ ├── CASF_186.gninatypes │ │ ├── CASF_187.gninatypes │ │ ├── CASF_188.gninatypes │ │ ├── CASF_189.gninatypes │ │ ├── CASF_19.gninatypes │ │ ├── CASF_190.gninatypes │ │ ├── CASF_191.gninatypes │ │ ├── CASF_192.gninatypes │ │ ├── CASF_193.gninatypes │ │ ├── CASF_194.gninatypes │ │ ├── CASF_195.gninatypes │ │ ├── CASF_196.gninatypes │ │ ├── CASF_197.gninatypes │ │ ├── CASF_198.gninatypes │ │ ├── CASF_199.gninatypes │ │ ├── CASF_2.gninatypes │ │ ├── CASF_20.gninatypes │ │ ├── CASF_200.gninatypes │ │ ├── CASF_201.gninatypes │ │ ├── CASF_202.gninatypes │ │ ├── CASF_203.gninatypes │ │ ├── CASF_204.gninatypes │ │ ├── CASF_205.gninatypes │ │ ├── CASF_206.gninatypes │ │ ├── CASF_207.gninatypes │ │ ├── CASF_208.gninatypes │ │ ├── CASF_209.gninatypes │ │ ├── CASF_21.gninatypes │ │ ├── CASF_210.gninatypes │ │ ├── CASF_211.gninatypes │ │ ├── CASF_212.gninatypes │ │ ├── CASF_213.gninatypes │ │ ├── CASF_214.gninatypes │ │ ├── CASF_215.gninatypes │ │ ├── CASF_216.gninatypes │ │ ├── CASF_217.gninatypes │ │ ├── CASF_218.gninatypes │ │ ├── CASF_219.gninatypes │ │ ├── CASF_22.gninatypes │ │ ├── CASF_220.gninatypes │ │ ├── CASF_221.gninatypes │ │ ├── CASF_222.gninatypes │ │ ├── CASF_223.gninatypes │ │ ├── CASF_224.gninatypes │ │ ├── CASF_225.gninatypes │ │ ├── CASF_226.gninatypes │ │ ├── CASF_227.gninatypes │ │ ├── CASF_228.gninatypes │ │ ├── CASF_229.gninatypes │ │ ├── CASF_23.gninatypes │ │ ├── CASF_230.gninatypes │ │ ├── CASF_231.gninatypes │ │ ├── CASF_232.gninatypes │ │ ├── CASF_233.gninatypes │ │ ├── CASF_234.gninatypes │ │ ├── CASF_235.gninatypes │ │ ├── CASF_236.gninatypes │ │ ├── CASF_24.gninatypes │ │ ├── CASF_25.gninatypes │ │ ├── CASF_26.gninatypes │ │ ├── CASF_27.gninatypes │ │ ├── CASF_28.gninatypes │ │ ├── CASF_29.gninatypes │ │ ├── CASF_3.gninatypes │ │ ├── CASF_30.gninatypes │ │ ├── CASF_31.gninatypes │ │ ├── CASF_32.gninatypes │ │ ├── CASF_33.gninatypes │ │ ├── CASF_34.gninatypes │ │ ├── CASF_35.gninatypes │ │ ├── CASF_36.gninatypes │ │ ├── CASF_37.gninatypes │ │ ├── CASF_38.gninatypes │ │ ├── CASF_39.gninatypes │ │ ├── CASF_4.gninatypes │ │ ├── CASF_40.gninatypes │ │ ├── CASF_41.gninatypes │ │ ├── CASF_42.gninatypes │ │ ├── CASF_43.gninatypes │ │ ├── CASF_44.gninatypes │ │ ├── CASF_45.gninatypes │ │ ├── CASF_46.gninatypes │ │ ├── CASF_47.gninatypes │ │ ├── CASF_48.gninatypes │ │ ├── CASF_49.gninatypes │ │ ├── CASF_5.gninatypes │ │ ├── CASF_50.gninatypes │ │ ├── CASF_51.gninatypes │ │ ├── CASF_52.gninatypes │ │ ├── CASF_53.gninatypes │ │ ├── CASF_54.gninatypes │ │ ├── CASF_55.gninatypes │ │ ├── CASF_56.gninatypes │ │ ├── CASF_57.gninatypes │ │ ├── CASF_58.gninatypes │ │ ├── CASF_59.gninatypes │ │ ├── CASF_6.gninatypes │ │ ├── CASF_60.gninatypes │ │ ├── CASF_61.gninatypes │ │ ├── CASF_62.gninatypes │ │ ├── CASF_63.gninatypes │ │ ├── CASF_64.gninatypes │ │ ├── CASF_65.gninatypes │ │ ├── CASF_66.gninatypes │ │ ├── CASF_67.gninatypes │ │ ├── CASF_68.gninatypes │ │ ├── CASF_69.gninatypes │ │ ├── CASF_7.gninatypes │ │ ├── CASF_70.gninatypes │ │ ├── CASF_71.gninatypes │ │ ├── CASF_72.gninatypes │ │ ├── CASF_73.gninatypes │ │ ├── CASF_74.gninatypes │ │ ├── CASF_75.gninatypes │ │ ├── CASF_76.gninatypes │ │ ├── CASF_77.gninatypes │ │ ├── CASF_78.gninatypes │ │ ├── CASF_79.gninatypes │ │ ├── CASF_8.gninatypes │ │ ├── CASF_80.gninatypes │ │ ├── CASF_81.gninatypes │ │ ├── CASF_82.gninatypes │ │ ├── CASF_83.gninatypes │ │ ├── CASF_84.gninatypes │ │ ├── CASF_85.gninatypes │ │ ├── CASF_86.gninatypes │ │ ├── CASF_87.gninatypes │ │ ├── CASF_88.gninatypes │ │ ├── CASF_89.gninatypes │ │ ├── CASF_9.gninatypes │ │ ├── CASF_90.gninatypes │ │ ├── CASF_91.gninatypes │ │ ├── CASF_92.gninatypes │ │ ├── CASF_93.gninatypes │ │ ├── CASF_94.gninatypes │ │ ├── CASF_95.gninatypes │ │ ├── CASF_96.gninatypes │ │ ├── CASF_97.gninatypes │ │ ├── CASF_98.gninatypes │ │ └── CASF_99.gninatypes │ ├── casf_test_structs_pharms │ │ ├── CASF_0.gninatypes │ │ ├── CASF_1.gninatypes │ │ ├── CASF_10.gninatypes │ │ ├── CASF_100.gninatypes │ │ ├── CASF_101.gninatypes │ │ ├── CASF_102.gninatypes │ │ ├── CASF_103.gninatypes │ │ ├── CASF_104.gninatypes │ │ ├── CASF_105.gninatypes │ │ ├── CASF_106.gninatypes │ │ ├── CASF_107.gninatypes │ │ ├── CASF_108.gninatypes │ │ ├── CASF_109.gninatypes │ │ ├── CASF_11.gninatypes │ │ ├── CASF_110.gninatypes │ │ ├── CASF_111.gninatypes │ │ ├── CASF_112.gninatypes │ │ ├── CASF_113.gninatypes │ │ ├── CASF_114.gninatypes │ │ ├── CASF_115.gninatypes │ │ ├── CASF_116.gninatypes │ │ ├── CASF_117.gninatypes │ │ ├── CASF_118.gninatypes │ │ ├── CASF_119.gninatypes │ │ ├── CASF_12.gninatypes │ │ ├── CASF_120.gninatypes │ │ ├── CASF_121.gninatypes │ │ ├── CASF_122.gninatypes │ │ ├── CASF_123.gninatypes │ │ ├── CASF_124.gninatypes │ │ ├── CASF_125.gninatypes │ │ ├── CASF_126.gninatypes │ │ ├── CASF_127.gninatypes │ │ ├── CASF_128.gninatypes │ │ ├── CASF_129.gninatypes │ │ ├── CASF_13.gninatypes │ │ ├── CASF_130.gninatypes │ │ ├── CASF_131.gninatypes │ │ ├── CASF_132.gninatypes │ │ ├── CASF_133.gninatypes │ │ ├── CASF_134.gninatypes │ │ ├── CASF_135.gninatypes │ │ ├── CASF_136.gninatypes │ │ ├── CASF_137.gninatypes │ │ ├── CASF_138.gninatypes │ │ ├── CASF_139.gninatypes │ │ ├── CASF_14.gninatypes │ │ ├── CASF_140.gninatypes │ │ ├── CASF_141.gninatypes │ │ ├── CASF_142.gninatypes │ │ ├── CASF_143.gninatypes │ │ ├── CASF_144.gninatypes │ │ ├── CASF_145.gninatypes │ │ ├── CASF_146.gninatypes │ │ ├── CASF_147.gninatypes │ │ ├── CASF_148.gninatypes │ │ ├── CASF_149.gninatypes │ │ ├── CASF_15.gninatypes │ │ ├── CASF_150.gninatypes │ │ ├── CASF_151.gninatypes │ │ ├── CASF_152.gninatypes │ │ ├── CASF_153.gninatypes │ │ ├── CASF_154.gninatypes │ │ ├── CASF_155.gninatypes │ │ ├── CASF_156.gninatypes │ │ ├── CASF_157.gninatypes │ │ ├── CASF_158.gninatypes │ │ ├── CASF_159.gninatypes │ │ ├── CASF_16.gninatypes │ │ ├── CASF_160.gninatypes │ │ ├── CASF_161.gninatypes │ │ ├── CASF_162.gninatypes │ │ ├── CASF_163.gninatypes │ │ ├── CASF_164.gninatypes │ │ ├── CASF_165.gninatypes │ │ ├── CASF_166.gninatypes │ │ ├── CASF_167.gninatypes │ │ ├── CASF_168.gninatypes │ │ ├── CASF_169.gninatypes │ │ ├── CASF_17.gninatypes │ │ ├── CASF_170.gninatypes │ │ ├── CASF_171.gninatypes │ │ ├── CASF_172.gninatypes │ │ ├── CASF_173.gninatypes │ │ ├── CASF_174.gninatypes │ │ ├── CASF_175.gninatypes │ │ ├── CASF_176.gninatypes │ │ ├── CASF_177.gninatypes │ │ ├── CASF_178.gninatypes │ │ ├── CASF_179.gninatypes │ │ ├── CASF_18.gninatypes │ │ ├── CASF_180.gninatypes │ │ ├── CASF_181.gninatypes │ │ ├── CASF_182.gninatypes │ │ ├── CASF_183.gninatypes │ │ ├── CASF_184.gninatypes │ │ ├── CASF_185.gninatypes │ │ ├── CASF_186.gninatypes │ │ ├── CASF_187.gninatypes │ │ ├── CASF_188.gninatypes │ │ ├── CASF_189.gninatypes │ │ ├── CASF_19.gninatypes │ │ ├── CASF_190.gninatypes │ │ ├── CASF_191.gninatypes │ │ ├── CASF_192.gninatypes │ │ ├── CASF_193.gninatypes │ │ ├── CASF_194.gninatypes │ │ ├── CASF_195.gninatypes │ │ ├── CASF_196.gninatypes │ │ ├── CASF_197.gninatypes │ │ ├── CASF_198.gninatypes │ │ ├── CASF_199.gninatypes │ │ ├── CASF_2.gninatypes │ │ ├── CASF_20.gninatypes │ │ ├── CASF_200.gninatypes │ │ ├── CASF_201.gninatypes │ │ ├── CASF_202.gninatypes │ │ ├── CASF_203.gninatypes │ │ ├── CASF_204.gninatypes │ │ ├── CASF_205.gninatypes │ │ ├── CASF_206.gninatypes │ │ ├── CASF_207.gninatypes │ │ ├── CASF_208.gninatypes │ │ ├── CASF_209.gninatypes │ │ ├── CASF_21.gninatypes │ │ ├── CASF_210.gninatypes │ │ ├── CASF_211.gninatypes │ │ ├── CASF_212.gninatypes │ │ ├── CASF_213.gninatypes │ │ ├── CASF_214.gninatypes │ │ ├── CASF_215.gninatypes │ │ ├── CASF_216.gninatypes │ │ ├── CASF_217.gninatypes │ │ ├── CASF_218.gninatypes │ │ ├── CASF_219.gninatypes │ │ ├── CASF_22.gninatypes │ │ ├── CASF_220.gninatypes │ │ ├── CASF_221.gninatypes │ │ ├── CASF_222.gninatypes │ │ ├── CASF_223.gninatypes │ │ ├── CASF_224.gninatypes │ │ ├── CASF_225.gninatypes │ │ ├── CASF_226.gninatypes │ │ ├── CASF_227.gninatypes │ │ ├── CASF_228.gninatypes │ │ ├── CASF_229.gninatypes │ │ ├── CASF_23.gninatypes │ │ ├── CASF_230.gninatypes │ │ ├── CASF_231.gninatypes │ │ ├── CASF_232.gninatypes │ │ ├── CASF_233.gninatypes │ │ ├── CASF_234.gninatypes │ │ ├── CASF_235.gninatypes │ │ ├── CASF_236.gninatypes │ │ ├── CASF_24.gninatypes │ │ ├── CASF_25.gninatypes │ │ ├── CASF_26.gninatypes │ │ ├── CASF_27.gninatypes │ │ ├── CASF_28.gninatypes │ │ ├── CASF_29.gninatypes │ │ ├── CASF_3.gninatypes │ │ ├── CASF_30.gninatypes │ │ ├── CASF_31.gninatypes │ │ ├── CASF_32.gninatypes │ │ ├── CASF_33.gninatypes │ │ ├── CASF_34.gninatypes │ │ ├── CASF_35.gninatypes │ │ ├── CASF_36.gninatypes │ │ ├── CASF_37.gninatypes │ │ ├── CASF_38.gninatypes │ │ ├── CASF_39.gninatypes │ │ ├── CASF_4.gninatypes │ │ ├── CASF_40.gninatypes │ │ ├── CASF_41.gninatypes │ │ ├── CASF_42.gninatypes │ │ ├── CASF_43.gninatypes │ │ ├── CASF_44.gninatypes │ │ ├── CASF_45.gninatypes │ │ ├── CASF_46.gninatypes │ │ ├── CASF_47.gninatypes │ │ ├── CASF_48.gninatypes │ │ ├── CASF_49.gninatypes │ │ ├── CASF_5.gninatypes │ │ ├── CASF_50.gninatypes │ │ ├── CASF_51.gninatypes │ │ ├── CASF_52.gninatypes │ │ ├── CASF_53.gninatypes │ │ ├── CASF_54.gninatypes │ │ ├── CASF_55.gninatypes │ │ ├── CASF_56.gninatypes │ │ ├── CASF_57.gninatypes │ │ ├── CASF_58.gninatypes │ │ ├── CASF_59.gninatypes │ │ ├── CASF_6.gninatypes │ │ ├── CASF_60.gninatypes │ │ ├── CASF_61.gninatypes │ │ ├── CASF_62.gninatypes │ │ ├── CASF_63.gninatypes │ │ ├── CASF_64.gninatypes │ │ ├── CASF_65.gninatypes │ │ ├── CASF_66.gninatypes │ │ ├── CASF_67.gninatypes │ │ ├── CASF_68.gninatypes │ │ ├── CASF_69.gninatypes │ │ ├── CASF_7.gninatypes │ │ ├── CASF_70.gninatypes │ │ ├── CASF_71.gninatypes │ │ ├── CASF_72.gninatypes │ │ ├── CASF_73.gninatypes │ │ ├── CASF_74.gninatypes │ │ ├── CASF_75.gninatypes │ │ ├── CASF_76.gninatypes │ │ ├── CASF_77.gninatypes │ │ ├── CASF_78.gninatypes │ │ ├── CASF_79.gninatypes │ │ ├── CASF_8.gninatypes │ │ ├── CASF_80.gninatypes │ │ ├── CASF_81.gninatypes │ │ ├── CASF_82.gninatypes │ │ ├── CASF_83.gninatypes │ │ ├── CASF_84.gninatypes │ │ ├── CASF_85.gninatypes │ │ ├── CASF_86.gninatypes │ │ ├── CASF_87.gninatypes │ │ ├── CASF_88.gninatypes │ │ ├── CASF_89.gninatypes │ │ ├── CASF_9.gninatypes │ │ ├── CASF_90.gninatypes │ │ ├── CASF_91.gninatypes │ │ ├── CASF_92.gninatypes │ │ ├── CASF_93.gninatypes │ │ ├── CASF_94.gninatypes │ │ ├── CASF_95.gninatypes │ │ ├── CASF_96.gninatypes │ │ ├── CASF_97.gninatypes │ │ ├── CASF_98.gninatypes │ │ └── CASF_99.gninatypes │ ├── data_casf.txt │ ├── data_pdbbind_2019_refined.txt │ ├── data_zinc_test.txt │ ├── data_zinc_train.txt │ ├── pdbbind_2019_refined_structs.types │ ├── pdbbind_2019_refined_structs_frags │ │ ├── PDBbind_SET_0.gninatypes │ │ ├── PDBbind_SET_1.gninatypes │ │ ├── PDBbind_SET_10.gninatypes │ │ ├── PDBbind_SET_100.gninatypes │ │ ├── PDBbind_SET_101.gninatypes │ │ ├── PDBbind_SET_102.gninatypes │ │ ├── PDBbind_SET_103.gninatypes │ │ ├── PDBbind_SET_104.gninatypes │ │ ├── PDBbind_SET_105.gninatypes │ │ ├── PDBbind_SET_106.gninatypes │ │ ├── PDBbind_SET_107.gninatypes │ │ ├── PDBbind_SET_108.gninatypes │ │ ├── PDBbind_SET_109.gninatypes │ │ ├── PDBbind_SET_11.gninatypes │ │ ├── PDBbind_SET_110.gninatypes │ │ ├── PDBbind_SET_111.gninatypes │ │ ├── PDBbind_SET_112.gninatypes │ │ ├── PDBbind_SET_113.gninatypes │ │ ├── PDBbind_SET_114.gninatypes │ │ ├── PDBbind_SET_115.gninatypes │ │ ├── PDBbind_SET_116.gninatypes │ │ ├── PDBbind_SET_117.gninatypes │ │ ├── PDBbind_SET_118.gninatypes │ │ ├── PDBbind_SET_119.gninatypes │ │ ├── PDBbind_SET_12.gninatypes │ │ ├── PDBbind_SET_120.gninatypes │ │ ├── PDBbind_SET_121.gninatypes │ │ ├── PDBbind_SET_122.gninatypes │ │ ├── PDBbind_SET_123.gninatypes │ │ ├── PDBbind_SET_124.gninatypes │ │ ├── PDBbind_SET_125.gninatypes │ │ ├── PDBbind_SET_126.gninatypes │ │ ├── PDBbind_SET_127.gninatypes │ │ ├── PDBbind_SET_128.gninatypes │ │ ├── PDBbind_SET_129.gninatypes │ │ ├── PDBbind_SET_13.gninatypes │ │ ├── PDBbind_SET_130.gninatypes │ │ ├── PDBbind_SET_131.gninatypes │ │ ├── PDBbind_SET_132.gninatypes │ │ ├── PDBbind_SET_133.gninatypes │ │ ├── PDBbind_SET_134.gninatypes │ │ ├── PDBbind_SET_135.gninatypes │ │ ├── PDBbind_SET_136.gninatypes │ │ ├── PDBbind_SET_137.gninatypes │ │ ├── PDBbind_SET_138.gninatypes │ │ ├── PDBbind_SET_139.gninatypes │ │ ├── PDBbind_SET_14.gninatypes │ │ ├── PDBbind_SET_140.gninatypes │ │ ├── PDBbind_SET_141.gninatypes │ │ ├── PDBbind_SET_142.gninatypes │ │ ├── PDBbind_SET_143.gninatypes │ │ ├── PDBbind_SET_144.gninatypes │ │ ├── PDBbind_SET_145.gninatypes │ │ ├── PDBbind_SET_146.gninatypes │ │ ├── PDBbind_SET_147.gninatypes │ │ ├── PDBbind_SET_148.gninatypes │ │ ├── PDBbind_SET_149.gninatypes │ │ ├── PDBbind_SET_15.gninatypes │ │ ├── PDBbind_SET_150.gninatypes │ │ ├── PDBbind_SET_151.gninatypes │ │ ├── PDBbind_SET_152.gninatypes │ │ ├── PDBbind_SET_153.gninatypes │ │ ├── PDBbind_SET_154.gninatypes │ │ ├── PDBbind_SET_155.gninatypes │ │ ├── PDBbind_SET_156.gninatypes │ │ ├── PDBbind_SET_157.gninatypes │ │ ├── PDBbind_SET_158.gninatypes │ │ ├── PDBbind_SET_159.gninatypes │ │ ├── PDBbind_SET_16.gninatypes │ │ ├── PDBbind_SET_160.gninatypes │ │ ├── PDBbind_SET_161.gninatypes │ │ ├── PDBbind_SET_162.gninatypes │ │ ├── PDBbind_SET_163.gninatypes │ │ ├── PDBbind_SET_164.gninatypes │ │ ├── PDBbind_SET_165.gninatypes │ │ ├── PDBbind_SET_166.gninatypes │ │ ├── PDBbind_SET_167.gninatypes │ │ ├── PDBbind_SET_168.gninatypes │ │ ├── PDBbind_SET_169.gninatypes │ │ ├── PDBbind_SET_17.gninatypes │ │ ├── PDBbind_SET_170.gninatypes │ │ ├── PDBbind_SET_171.gninatypes │ │ ├── PDBbind_SET_172.gninatypes │ │ ├── PDBbind_SET_173.gninatypes │ │ ├── PDBbind_SET_174.gninatypes │ │ ├── PDBbind_SET_175.gninatypes │ │ ├── PDBbind_SET_176.gninatypes │ │ ├── PDBbind_SET_177.gninatypes │ │ ├── PDBbind_SET_178.gninatypes │ │ ├── PDBbind_SET_179.gninatypes │ │ ├── PDBbind_SET_18.gninatypes │ │ ├── PDBbind_SET_180.gninatypes │ │ ├── PDBbind_SET_181.gninatypes │ │ ├── PDBbind_SET_182.gninatypes │ │ ├── PDBbind_SET_183.gninatypes │ │ ├── PDBbind_SET_184.gninatypes │ │ ├── PDBbind_SET_185.gninatypes │ │ ├── PDBbind_SET_186.gninatypes │ │ ├── PDBbind_SET_187.gninatypes │ │ ├── PDBbind_SET_188.gninatypes │ │ ├── PDBbind_SET_189.gninatypes │ │ ├── PDBbind_SET_19.gninatypes │ │ ├── PDBbind_SET_190.gninatypes │ │ ├── PDBbind_SET_191.gninatypes │ │ ├── PDBbind_SET_192.gninatypes │ │ ├── PDBbind_SET_193.gninatypes │ │ ├── PDBbind_SET_194.gninatypes │ │ ├── PDBbind_SET_195.gninatypes │ │ ├── PDBbind_SET_196.gninatypes │ │ ├── PDBbind_SET_197.gninatypes │ │ ├── PDBbind_SET_198.gninatypes │ │ ├── PDBbind_SET_199.gninatypes │ │ ├── PDBbind_SET_2.gninatypes │ │ ├── PDBbind_SET_20.gninatypes │ │ ├── PDBbind_SET_200.gninatypes │ │ ├── PDBbind_SET_201.gninatypes │ │ ├── PDBbind_SET_202.gninatypes │ │ ├── PDBbind_SET_203.gninatypes │ │ ├── PDBbind_SET_204.gninatypes │ │ ├── PDBbind_SET_205.gninatypes │ │ ├── PDBbind_SET_206.gninatypes │ │ ├── PDBbind_SET_207.gninatypes │ │ ├── PDBbind_SET_208.gninatypes │ │ ├── PDBbind_SET_209.gninatypes │ │ ├── PDBbind_SET_21.gninatypes │ │ ├── PDBbind_SET_210.gninatypes │ │ ├── PDBbind_SET_211.gninatypes │ │ ├── PDBbind_SET_212.gninatypes │ │ ├── PDBbind_SET_213.gninatypes │ │ ├── PDBbind_SET_214.gninatypes │ │ ├── PDBbind_SET_215.gninatypes │ │ ├── PDBbind_SET_216.gninatypes │ │ ├── PDBbind_SET_217.gninatypes │ │ ├── PDBbind_SET_218.gninatypes │ │ ├── PDBbind_SET_219.gninatypes │ │ ├── PDBbind_SET_22.gninatypes │ │ ├── PDBbind_SET_220.gninatypes │ │ ├── PDBbind_SET_221.gninatypes │ │ ├── PDBbind_SET_222.gninatypes │ │ ├── PDBbind_SET_223.gninatypes │ │ ├── PDBbind_SET_224.gninatypes │ │ ├── PDBbind_SET_225.gninatypes │ │ ├── PDBbind_SET_226.gninatypes │ │ ├── PDBbind_SET_227.gninatypes │ │ ├── PDBbind_SET_228.gninatypes │ │ ├── PDBbind_SET_229.gninatypes │ │ ├── PDBbind_SET_23.gninatypes │ │ ├── PDBbind_SET_230.gninatypes │ │ ├── PDBbind_SET_231.gninatypes │ │ ├── PDBbind_SET_232.gninatypes │ │ ├── PDBbind_SET_233.gninatypes │ │ ├── PDBbind_SET_234.gninatypes │ │ ├── PDBbind_SET_235.gninatypes │ │ ├── PDBbind_SET_236.gninatypes │ │ ├── PDBbind_SET_237.gninatypes │ │ ├── PDBbind_SET_238.gninatypes │ │ ├── PDBbind_SET_239.gninatypes │ │ ├── PDBbind_SET_24.gninatypes │ │ ├── PDBbind_SET_240.gninatypes │ │ ├── PDBbind_SET_241.gninatypes │ │ ├── PDBbind_SET_242.gninatypes │ │ ├── PDBbind_SET_243.gninatypes │ │ ├── PDBbind_SET_244.gninatypes │ │ ├── PDBbind_SET_245.gninatypes │ │ ├── PDBbind_SET_246.gninatypes │ │ ├── PDBbind_SET_247.gninatypes │ │ ├── PDBbind_SET_248.gninatypes │ │ ├── PDBbind_SET_249.gninatypes │ │ ├── PDBbind_SET_25.gninatypes │ │ ├── PDBbind_SET_250.gninatypes │ │ ├── PDBbind_SET_251.gninatypes │ │ ├── PDBbind_SET_252.gninatypes │ │ ├── PDBbind_SET_253.gninatypes │ │ ├── PDBbind_SET_254.gninatypes │ │ ├── PDBbind_SET_255.gninatypes │ │ ├── PDBbind_SET_256.gninatypes │ │ ├── PDBbind_SET_257.gninatypes │ │ ├── PDBbind_SET_258.gninatypes │ │ ├── PDBbind_SET_259.gninatypes │ │ ├── PDBbind_SET_26.gninatypes │ │ ├── PDBbind_SET_260.gninatypes │ │ ├── PDBbind_SET_261.gninatypes │ │ ├── PDBbind_SET_262.gninatypes │ │ ├── PDBbind_SET_263.gninatypes │ │ ├── PDBbind_SET_264.gninatypes │ │ ├── PDBbind_SET_265.gninatypes │ │ ├── PDBbind_SET_266.gninatypes │ │ ├── PDBbind_SET_267.gninatypes │ │ ├── PDBbind_SET_268.gninatypes │ │ ├── PDBbind_SET_269.gninatypes │ │ ├── PDBbind_SET_27.gninatypes │ │ ├── PDBbind_SET_270.gninatypes │ │ ├── PDBbind_SET_271.gninatypes │ │ ├── PDBbind_SET_272.gninatypes │ │ ├── PDBbind_SET_273.gninatypes │ │ ├── PDBbind_SET_274.gninatypes │ │ ├── PDBbind_SET_275.gninatypes │ │ ├── PDBbind_SET_276.gninatypes │ │ ├── PDBbind_SET_277.gninatypes │ │ ├── PDBbind_SET_278.gninatypes │ │ ├── PDBbind_SET_279.gninatypes │ │ ├── PDBbind_SET_28.gninatypes │ │ ├── PDBbind_SET_280.gninatypes │ │ ├── PDBbind_SET_281.gninatypes │ │ ├── PDBbind_SET_282.gninatypes │ │ ├── PDBbind_SET_283.gninatypes │ │ ├── PDBbind_SET_284.gninatypes │ │ ├── PDBbind_SET_285.gninatypes │ │ ├── PDBbind_SET_286.gninatypes │ │ ├── PDBbind_SET_287.gninatypes │ │ ├── PDBbind_SET_288.gninatypes │ │ ├── PDBbind_SET_289.gninatypes │ │ ├── PDBbind_SET_29.gninatypes │ │ ├── PDBbind_SET_290.gninatypes │ │ ├── PDBbind_SET_291.gninatypes │ │ ├── PDBbind_SET_292.gninatypes │ │ ├── PDBbind_SET_293.gninatypes │ │ ├── PDBbind_SET_294.gninatypes │ │ ├── PDBbind_SET_3.gninatypes │ │ ├── PDBbind_SET_30.gninatypes │ │ ├── PDBbind_SET_31.gninatypes │ │ ├── PDBbind_SET_32.gninatypes │ │ ├── PDBbind_SET_33.gninatypes │ │ ├── PDBbind_SET_34.gninatypes │ │ ├── PDBbind_SET_35.gninatypes │ │ ├── PDBbind_SET_36.gninatypes │ │ ├── PDBbind_SET_37.gninatypes │ │ ├── PDBbind_SET_38.gninatypes │ │ ├── PDBbind_SET_39.gninatypes │ │ ├── PDBbind_SET_4.gninatypes │ │ ├── PDBbind_SET_40.gninatypes │ │ ├── PDBbind_SET_41.gninatypes │ │ ├── PDBbind_SET_42.gninatypes │ │ ├── PDBbind_SET_43.gninatypes │ │ ├── PDBbind_SET_44.gninatypes │ │ ├── PDBbind_SET_45.gninatypes │ │ ├── PDBbind_SET_46.gninatypes │ │ ├── PDBbind_SET_47.gninatypes │ │ ├── PDBbind_SET_48.gninatypes │ │ ├── PDBbind_SET_49.gninatypes │ │ ├── PDBbind_SET_5.gninatypes │ │ ├── PDBbind_SET_50.gninatypes │ │ ├── PDBbind_SET_51.gninatypes │ │ ├── PDBbind_SET_52.gninatypes │ │ ├── PDBbind_SET_53.gninatypes │ │ ├── PDBbind_SET_54.gninatypes │ │ ├── PDBbind_SET_55.gninatypes │ │ ├── PDBbind_SET_56.gninatypes │ │ ├── PDBbind_SET_57.gninatypes │ │ ├── PDBbind_SET_58.gninatypes │ │ ├── PDBbind_SET_59.gninatypes │ │ ├── PDBbind_SET_6.gninatypes │ │ ├── PDBbind_SET_60.gninatypes │ │ ├── PDBbind_SET_61.gninatypes │ │ ├── PDBbind_SET_62.gninatypes │ │ ├── PDBbind_SET_63.gninatypes │ │ ├── PDBbind_SET_64.gninatypes │ │ ├── PDBbind_SET_65.gninatypes │ │ ├── PDBbind_SET_66.gninatypes │ │ ├── PDBbind_SET_67.gninatypes │ │ ├── PDBbind_SET_68.gninatypes │ │ ├── PDBbind_SET_69.gninatypes │ │ ├── PDBbind_SET_7.gninatypes │ │ ├── PDBbind_SET_70.gninatypes │ │ ├── PDBbind_SET_71.gninatypes │ │ ├── PDBbind_SET_72.gninatypes │ │ ├── PDBbind_SET_73.gninatypes │ │ ├── PDBbind_SET_74.gninatypes │ │ ├── PDBbind_SET_75.gninatypes │ │ ├── PDBbind_SET_76.gninatypes │ │ ├── PDBbind_SET_77.gninatypes │ │ ├── PDBbind_SET_78.gninatypes │ │ ├── PDBbind_SET_79.gninatypes │ │ ├── PDBbind_SET_8.gninatypes │ │ ├── PDBbind_SET_80.gninatypes │ │ ├── PDBbind_SET_81.gninatypes │ │ ├── PDBbind_SET_82.gninatypes │ │ ├── PDBbind_SET_83.gninatypes │ │ ├── PDBbind_SET_84.gninatypes │ │ ├── PDBbind_SET_85.gninatypes │ │ ├── PDBbind_SET_86.gninatypes │ │ ├── PDBbind_SET_87.gninatypes │ │ ├── PDBbind_SET_88.gninatypes │ │ ├── PDBbind_SET_89.gninatypes │ │ ├── PDBbind_SET_9.gninatypes │ │ ├── PDBbind_SET_90.gninatypes │ │ ├── PDBbind_SET_91.gninatypes │ │ ├── PDBbind_SET_92.gninatypes │ │ ├── PDBbind_SET_93.gninatypes │ │ ├── PDBbind_SET_94.gninatypes │ │ ├── PDBbind_SET_95.gninatypes │ │ ├── PDBbind_SET_96.gninatypes │ │ ├── PDBbind_SET_97.gninatypes │ │ ├── PDBbind_SET_98.gninatypes │ │ └── PDBbind_SET_99.gninatypes │ └── pdbbind_2019_refined_structs_pharms │ │ ├── PDBbind_SET_0.gninatypes │ │ ├── PDBbind_SET_1.gninatypes │ │ ├── PDBbind_SET_10.gninatypes │ │ ├── PDBbind_SET_100.gninatypes │ │ ├── PDBbind_SET_101.gninatypes │ │ ├── PDBbind_SET_102.gninatypes │ │ ├── PDBbind_SET_103.gninatypes │ │ ├── PDBbind_SET_104.gninatypes │ │ ├── PDBbind_SET_105.gninatypes │ │ ├── PDBbind_SET_106.gninatypes │ │ ├── PDBbind_SET_107.gninatypes │ │ ├── PDBbind_SET_108.gninatypes │ │ ├── PDBbind_SET_109.gninatypes │ │ ├── PDBbind_SET_11.gninatypes │ │ ├── PDBbind_SET_110.gninatypes │ │ ├── PDBbind_SET_111.gninatypes │ │ ├── PDBbind_SET_112.gninatypes │ │ ├── PDBbind_SET_113.gninatypes │ │ ├── PDBbind_SET_114.gninatypes │ │ ├── PDBbind_SET_115.gninatypes │ │ ├── PDBbind_SET_116.gninatypes │ │ ├── PDBbind_SET_117.gninatypes │ │ ├── PDBbind_SET_118.gninatypes │ │ ├── PDBbind_SET_119.gninatypes │ │ ├── PDBbind_SET_12.gninatypes │ │ ├── PDBbind_SET_120.gninatypes │ │ ├── PDBbind_SET_121.gninatypes │ │ ├── PDBbind_SET_122.gninatypes │ │ ├── PDBbind_SET_123.gninatypes │ │ ├── PDBbind_SET_124.gninatypes │ │ ├── PDBbind_SET_125.gninatypes │ │ ├── PDBbind_SET_126.gninatypes │ │ ├── PDBbind_SET_127.gninatypes │ │ ├── PDBbind_SET_128.gninatypes │ │ ├── PDBbind_SET_129.gninatypes │ │ ├── PDBbind_SET_13.gninatypes │ │ ├── PDBbind_SET_130.gninatypes │ │ ├── PDBbind_SET_131.gninatypes │ │ ├── PDBbind_SET_132.gninatypes │ │ ├── PDBbind_SET_133.gninatypes │ │ ├── PDBbind_SET_134.gninatypes │ │ ├── PDBbind_SET_135.gninatypes │ │ ├── PDBbind_SET_136.gninatypes │ │ ├── PDBbind_SET_137.gninatypes │ │ ├── PDBbind_SET_138.gninatypes │ │ ├── PDBbind_SET_139.gninatypes │ │ ├── PDBbind_SET_14.gninatypes │ │ ├── PDBbind_SET_140.gninatypes │ │ ├── PDBbind_SET_141.gninatypes │ │ ├── PDBbind_SET_142.gninatypes │ │ ├── PDBbind_SET_143.gninatypes │ │ ├── PDBbind_SET_144.gninatypes │ │ ├── PDBbind_SET_145.gninatypes │ │ ├── PDBbind_SET_146.gninatypes │ │ ├── PDBbind_SET_147.gninatypes │ │ ├── PDBbind_SET_148.gninatypes │ │ ├── PDBbind_SET_149.gninatypes │ │ ├── PDBbind_SET_15.gninatypes │ │ ├── PDBbind_SET_150.gninatypes │ │ ├── PDBbind_SET_151.gninatypes │ │ ├── PDBbind_SET_152.gninatypes │ │ ├── PDBbind_SET_153.gninatypes │ │ ├── PDBbind_SET_154.gninatypes │ │ ├── PDBbind_SET_155.gninatypes │ │ ├── PDBbind_SET_156.gninatypes │ │ ├── PDBbind_SET_157.gninatypes │ │ ├── PDBbind_SET_158.gninatypes │ │ ├── PDBbind_SET_159.gninatypes │ │ ├── PDBbind_SET_16.gninatypes │ │ ├── PDBbind_SET_160.gninatypes │ │ ├── PDBbind_SET_161.gninatypes │ │ ├── PDBbind_SET_162.gninatypes │ │ ├── PDBbind_SET_163.gninatypes │ │ ├── PDBbind_SET_164.gninatypes │ │ ├── PDBbind_SET_165.gninatypes │ │ ├── PDBbind_SET_166.gninatypes │ │ ├── PDBbind_SET_167.gninatypes │ │ ├── PDBbind_SET_168.gninatypes │ │ ├── PDBbind_SET_169.gninatypes │ │ ├── PDBbind_SET_17.gninatypes │ │ ├── PDBbind_SET_170.gninatypes │ │ ├── PDBbind_SET_171.gninatypes │ │ ├── PDBbind_SET_172.gninatypes │ │ ├── PDBbind_SET_173.gninatypes │ │ ├── PDBbind_SET_174.gninatypes │ │ ├── PDBbind_SET_175.gninatypes │ │ ├── PDBbind_SET_176.gninatypes │ │ ├── PDBbind_SET_177.gninatypes │ │ ├── PDBbind_SET_178.gninatypes │ │ ├── PDBbind_SET_179.gninatypes │ │ ├── PDBbind_SET_18.gninatypes │ │ ├── PDBbind_SET_180.gninatypes │ │ ├── PDBbind_SET_181.gninatypes │ │ ├── PDBbind_SET_182.gninatypes │ │ ├── PDBbind_SET_183.gninatypes │ │ ├── PDBbind_SET_184.gninatypes │ │ ├── PDBbind_SET_185.gninatypes │ │ ├── PDBbind_SET_186.gninatypes │ │ ├── PDBbind_SET_187.gninatypes │ │ ├── PDBbind_SET_188.gninatypes │ │ ├── PDBbind_SET_189.gninatypes │ │ ├── PDBbind_SET_19.gninatypes │ │ ├── PDBbind_SET_190.gninatypes │ │ ├── PDBbind_SET_191.gninatypes │ │ ├── PDBbind_SET_192.gninatypes │ │ ├── PDBbind_SET_193.gninatypes │ │ ├── PDBbind_SET_194.gninatypes │ │ ├── PDBbind_SET_195.gninatypes │ │ ├── PDBbind_SET_196.gninatypes │ │ ├── PDBbind_SET_197.gninatypes │ │ ├── PDBbind_SET_198.gninatypes │ │ ├── PDBbind_SET_199.gninatypes │ │ ├── PDBbind_SET_2.gninatypes │ │ ├── PDBbind_SET_20.gninatypes │ │ ├── PDBbind_SET_200.gninatypes │ │ ├── PDBbind_SET_201.gninatypes │ │ ├── PDBbind_SET_202.gninatypes │ │ ├── PDBbind_SET_203.gninatypes │ │ ├── PDBbind_SET_204.gninatypes │ │ ├── PDBbind_SET_205.gninatypes │ │ ├── PDBbind_SET_206.gninatypes │ │ ├── PDBbind_SET_207.gninatypes │ │ ├── PDBbind_SET_208.gninatypes │ │ ├── PDBbind_SET_209.gninatypes │ │ ├── PDBbind_SET_21.gninatypes │ │ ├── PDBbind_SET_210.gninatypes │ │ ├── PDBbind_SET_211.gninatypes │ │ ├── PDBbind_SET_212.gninatypes │ │ ├── PDBbind_SET_213.gninatypes │ │ ├── PDBbind_SET_214.gninatypes │ │ ├── PDBbind_SET_215.gninatypes │ │ ├── PDBbind_SET_216.gninatypes │ │ ├── PDBbind_SET_217.gninatypes │ │ ├── PDBbind_SET_218.gninatypes │ │ ├── PDBbind_SET_219.gninatypes │ │ ├── PDBbind_SET_22.gninatypes │ │ ├── PDBbind_SET_220.gninatypes │ │ ├── PDBbind_SET_221.gninatypes │ │ ├── PDBbind_SET_222.gninatypes │ │ ├── PDBbind_SET_223.gninatypes │ │ ├── PDBbind_SET_224.gninatypes │ │ ├── PDBbind_SET_225.gninatypes │ │ ├── PDBbind_SET_226.gninatypes │ │ ├── PDBbind_SET_227.gninatypes │ │ ├── PDBbind_SET_228.gninatypes │ │ ├── PDBbind_SET_229.gninatypes │ │ ├── PDBbind_SET_23.gninatypes │ │ ├── PDBbind_SET_230.gninatypes │ │ ├── PDBbind_SET_231.gninatypes │ │ ├── PDBbind_SET_232.gninatypes │ │ ├── PDBbind_SET_233.gninatypes │ │ ├── PDBbind_SET_234.gninatypes │ │ ├── PDBbind_SET_235.gninatypes │ │ ├── PDBbind_SET_236.gninatypes │ │ ├── PDBbind_SET_237.gninatypes │ │ ├── PDBbind_SET_238.gninatypes │ │ ├── PDBbind_SET_239.gninatypes │ │ ├── PDBbind_SET_24.gninatypes │ │ ├── PDBbind_SET_240.gninatypes │ │ ├── PDBbind_SET_241.gninatypes │ │ ├── PDBbind_SET_242.gninatypes │ │ ├── PDBbind_SET_243.gninatypes │ │ ├── PDBbind_SET_244.gninatypes │ │ ├── PDBbind_SET_245.gninatypes │ │ ├── PDBbind_SET_246.gninatypes │ │ ├── PDBbind_SET_247.gninatypes │ │ ├── PDBbind_SET_248.gninatypes │ │ ├── PDBbind_SET_249.gninatypes │ │ ├── PDBbind_SET_25.gninatypes │ │ ├── PDBbind_SET_250.gninatypes │ │ ├── PDBbind_SET_251.gninatypes │ │ ├── PDBbind_SET_252.gninatypes │ │ ├── PDBbind_SET_253.gninatypes │ │ ├── PDBbind_SET_254.gninatypes │ │ ├── PDBbind_SET_255.gninatypes │ │ ├── PDBbind_SET_256.gninatypes │ │ ├── PDBbind_SET_257.gninatypes │ │ ├── PDBbind_SET_258.gninatypes │ │ ├── PDBbind_SET_259.gninatypes │ │ ├── PDBbind_SET_26.gninatypes │ │ ├── PDBbind_SET_260.gninatypes │ │ ├── PDBbind_SET_261.gninatypes │ │ ├── PDBbind_SET_262.gninatypes │ │ ├── PDBbind_SET_263.gninatypes │ │ ├── PDBbind_SET_264.gninatypes │ │ ├── PDBbind_SET_265.gninatypes │ │ ├── PDBbind_SET_266.gninatypes │ │ ├── PDBbind_SET_267.gninatypes │ │ ├── PDBbind_SET_268.gninatypes │ │ ├── PDBbind_SET_269.gninatypes │ │ ├── PDBbind_SET_27.gninatypes │ │ ├── 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PDBbind_SET_83.gninatypes │ │ ├── PDBbind_SET_84.gninatypes │ │ ├── PDBbind_SET_85.gninatypes │ │ ├── PDBbind_SET_86.gninatypes │ │ ├── PDBbind_SET_87.gninatypes │ │ ├── PDBbind_SET_88.gninatypes │ │ ├── PDBbind_SET_89.gninatypes │ │ ├── PDBbind_SET_9.gninatypes │ │ ├── PDBbind_SET_90.gninatypes │ │ ├── PDBbind_SET_91.gninatypes │ │ ├── PDBbind_SET_92.gninatypes │ │ ├── PDBbind_SET_93.gninatypes │ │ ├── PDBbind_SET_94.gninatypes │ │ ├── PDBbind_SET_95.gninatypes │ │ ├── PDBbind_SET_96.gninatypes │ │ ├── PDBbind_SET_97.gninatypes │ │ ├── PDBbind_SET_98.gninatypes │ │ └── PDBbind_SET_99.gninatypes └── typer.py ├── data_augmentation.py ├── examples ├── 2flr_ligand.sdf ├── 5db3_ligand.sdf ├── DEVELOP_elaboration_example.ipynb └── DEVELOP_linking_example.ipynb ├── models ├── linker_design │ └── pretrained_DEVELOP_model.pickle └── scaffold_elaboration │ └── pretrained_DEVELOP_model.pickle ├── unpickle_smiles.py └── utils.py /DEVELOP.py: 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