├── Kekulescope.py ├── LICENSE ├── README.md ├── datasets ├── A2780 │ ├── A2780.sdf │ └── A2780_bios.npy ├── A2a │ └── A2a.sdf ├── ABL1 │ └── ABL1.sdf ├── Acetylcholinesterase │ └── Acetylcholinesterase.sdf ├── Androgen │ └── Androgen.sdf ├── Aurora-A │ └── Aurora-A.sdf ├── B-raf │ └── B-raf.sdf ├── CCRF-CEM │ ├── CCRF-CEM.sdf │ └── CCRF-CEM_bios.npy ├── COX-1 │ └── COX-1.sdf ├── COX-2 │ └── COX-2.sdf ├── Cannabinoid │ └── Cannabinoid.sdf ├── Carbonic │ └── Carbonic.sdf ├── Caspase │ └── Caspase.sdf ├── Coagulation │ └── Coagulation.sdf ├── DU-145 │ ├── DU-145.sdf │ └── DU-145_bios.npy ├── Dihydrofolate │ └── Dihydrofolate.sdf ├── Dopamine │ └── Dopamine.sdf ├── Ephrin │ └── Ephrin.sdf ├── Estrogen │ └── Estrogen.sdf ├── Glucocorticoid │ └── Glucocorticoid.sdf ├── Glycogen │ └── Glycogen.sdf ├── HCT-15 │ ├── HCT-15.sdf │ └── HCT-15_bios.npy ├── HERG │ └── HERG.sdf ├── HL-60 │ ├── HL-60.sdf │ └── HL-60_bios.npy ├── JAK2 │ └── JAK2.sdf ├── K562 │ ├── K562.sdf │ └── K562_bios.npy ├── KB │ ├── KB.sdf │ └── KB_bios.npy ├── L1210 │ ├── L1210.sdf │ └── L1210_bios.npy ├── LCK │ └── LCK.sdf ├── LoVo │ ├── LoVo.sdf │ └── LoVo_bios.npy ├── MDA-MB-231 │ ├── MDA-MB-231.sdf │ └── MDA-MB-231_bios.npy ├── Monoamine │ └── Monoamine.sdf ├── PC-3 │ ├── PC-3.sdf │ └── PC-3_bios.npy ├── SK-OV-3 │ ├── SK-OV-3.sdf │ └── SK-OV-3_bios.npy ├── Vanilloid │ └── Vanilloid.sdf ├── erbB1 │ └── erbB1.sdf └── opioid │ └── opioid.sdf ├── load_images.py └── requirements.txt /Kekulescope.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/Kekulescope.py -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/README.md -------------------------------------------------------------------------------- /datasets/A2780/A2780.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/A2780/A2780.sdf -------------------------------------------------------------------------------- /datasets/A2780/A2780_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/A2780/A2780_bios.npy -------------------------------------------------------------------------------- /datasets/A2a/A2a.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/A2a/A2a.sdf -------------------------------------------------------------------------------- /datasets/ABL1/ABL1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/ABL1/ABL1.sdf -------------------------------------------------------------------------------- /datasets/Acetylcholinesterase/Acetylcholinesterase.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Acetylcholinesterase/Acetylcholinesterase.sdf -------------------------------------------------------------------------------- /datasets/Androgen/Androgen.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Androgen/Androgen.sdf -------------------------------------------------------------------------------- /datasets/Aurora-A/Aurora-A.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Aurora-A/Aurora-A.sdf -------------------------------------------------------------------------------- /datasets/B-raf/B-raf.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/B-raf/B-raf.sdf -------------------------------------------------------------------------------- /datasets/CCRF-CEM/CCRF-CEM.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/CCRF-CEM/CCRF-CEM.sdf -------------------------------------------------------------------------------- /datasets/CCRF-CEM/CCRF-CEM_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/CCRF-CEM/CCRF-CEM_bios.npy -------------------------------------------------------------------------------- /datasets/COX-1/COX-1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/COX-1/COX-1.sdf -------------------------------------------------------------------------------- /datasets/COX-2/COX-2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/COX-2/COX-2.sdf -------------------------------------------------------------------------------- /datasets/Cannabinoid/Cannabinoid.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Cannabinoid/Cannabinoid.sdf -------------------------------------------------------------------------------- /datasets/Carbonic/Carbonic.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Carbonic/Carbonic.sdf -------------------------------------------------------------------------------- /datasets/Caspase/Caspase.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Caspase/Caspase.sdf -------------------------------------------------------------------------------- /datasets/Coagulation/Coagulation.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Coagulation/Coagulation.sdf -------------------------------------------------------------------------------- /datasets/DU-145/DU-145.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/DU-145/DU-145.sdf -------------------------------------------------------------------------------- /datasets/DU-145/DU-145_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/DU-145/DU-145_bios.npy -------------------------------------------------------------------------------- /datasets/Dihydrofolate/Dihydrofolate.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Dihydrofolate/Dihydrofolate.sdf -------------------------------------------------------------------------------- /datasets/Dopamine/Dopamine.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Dopamine/Dopamine.sdf -------------------------------------------------------------------------------- /datasets/Ephrin/Ephrin.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Ephrin/Ephrin.sdf -------------------------------------------------------------------------------- /datasets/Estrogen/Estrogen.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Estrogen/Estrogen.sdf -------------------------------------------------------------------------------- /datasets/Glucocorticoid/Glucocorticoid.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Glucocorticoid/Glucocorticoid.sdf -------------------------------------------------------------------------------- /datasets/Glycogen/Glycogen.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Glycogen/Glycogen.sdf -------------------------------------------------------------------------------- /datasets/HCT-15/HCT-15.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/HCT-15/HCT-15.sdf -------------------------------------------------------------------------------- /datasets/HCT-15/HCT-15_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/HCT-15/HCT-15_bios.npy -------------------------------------------------------------------------------- /datasets/HERG/HERG.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/HERG/HERG.sdf -------------------------------------------------------------------------------- /datasets/HL-60/HL-60.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/HL-60/HL-60.sdf -------------------------------------------------------------------------------- /datasets/HL-60/HL-60_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/HL-60/HL-60_bios.npy -------------------------------------------------------------------------------- /datasets/JAK2/JAK2.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/JAK2/JAK2.sdf -------------------------------------------------------------------------------- /datasets/K562/K562.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/K562/K562.sdf -------------------------------------------------------------------------------- /datasets/K562/K562_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/K562/K562_bios.npy -------------------------------------------------------------------------------- /datasets/KB/KB.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/KB/KB.sdf -------------------------------------------------------------------------------- /datasets/KB/KB_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/KB/KB_bios.npy -------------------------------------------------------------------------------- /datasets/L1210/L1210.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/L1210/L1210.sdf -------------------------------------------------------------------------------- /datasets/L1210/L1210_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/L1210/L1210_bios.npy -------------------------------------------------------------------------------- /datasets/LCK/LCK.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/LCK/LCK.sdf -------------------------------------------------------------------------------- /datasets/LoVo/LoVo.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/LoVo/LoVo.sdf -------------------------------------------------------------------------------- /datasets/LoVo/LoVo_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/LoVo/LoVo_bios.npy -------------------------------------------------------------------------------- /datasets/MDA-MB-231/MDA-MB-231.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/MDA-MB-231/MDA-MB-231.sdf -------------------------------------------------------------------------------- /datasets/MDA-MB-231/MDA-MB-231_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/MDA-MB-231/MDA-MB-231_bios.npy -------------------------------------------------------------------------------- /datasets/Monoamine/Monoamine.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Monoamine/Monoamine.sdf -------------------------------------------------------------------------------- /datasets/PC-3/PC-3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/PC-3/PC-3.sdf -------------------------------------------------------------------------------- /datasets/PC-3/PC-3_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/PC-3/PC-3_bios.npy -------------------------------------------------------------------------------- /datasets/SK-OV-3/SK-OV-3.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/SK-OV-3/SK-OV-3.sdf -------------------------------------------------------------------------------- /datasets/SK-OV-3/SK-OV-3_bios.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/SK-OV-3/SK-OV-3_bios.npy -------------------------------------------------------------------------------- /datasets/Vanilloid/Vanilloid.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/Vanilloid/Vanilloid.sdf -------------------------------------------------------------------------------- /datasets/erbB1/erbB1.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/erbB1/erbB1.sdf -------------------------------------------------------------------------------- /datasets/opioid/opioid.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/datasets/opioid/opioid.sdf -------------------------------------------------------------------------------- /load_images.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/load_images.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isidroc/kekulescope/HEAD/requirements.txt --------------------------------------------------------------------------------