Leela S. Dodda leelasd

## DB_connection_from_jupyter.ipynb

      
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              Created
              February 17, 2022 13:34
                — forked from iwatobipen/DB_connection_from_jupyter.ipynb
            
          
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## mmpcut_rules.ipynb

      
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              February 17, 2022 13:32
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## sim_map.ipynb

      
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              February 17, 2022 13:31
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## view_diff.ipynb

      
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              February 17, 2022 13:30
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## AAPF.ipynb

      
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## rdkit_contrib_freewilson.ipynb

      
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## get_fp_frag.ipynb

      
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              February 17, 2022 13:27
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## dataset_clustering.py
# dataset.csv
# ID,Height,time_of_day,resolution
# 272,1.567925,1.375000,0.594089
# 562,1.807508,1.458333,0.594089
# 585,2.693542,0.416667,0.594089
# 610,1.036305,1.458333,0.594089
# 633,1.117111,0.416667,0.594089
# 658,1.542407,1.458333,0.594089
# 681,1.930844,0.416667,0.594089
# 802,1.505548,1.458333,0.594089

## explainable_images_for_mols.ipynb

      
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                leelasd
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              Created
              December 5, 2021 20:24
                — forked from rkakamilan/explainable_images_for_mols.ipynb
            
          
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## approved_drugs.csv
compound_chembl_id,canonical_smiles,molregno,structure_type,first_in_class,indication_class,first_approval
CHEMBL1000,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,111185,MOL,0,Antihistaminic,1995.0
CHEMBL100116,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,165474,MOL,0,,1967.0
CHEMBL1002,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,111482,MOL,0,Bronchodilator; Asthma Prophylactic,1999.0
CHEMBL100259,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,161181,MOL,0,,
CHEMBL1003,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+],111491,MOL,0,Inhibitor (beta-lactamase),1984.0
CHEMBL1004,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,111498,MOL,0,Antihistaminic,1948.0
CHEMBL1005,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,111871,MOL,0,Analgesic,1996.0
CHEMBL1006,NCCCNCCSP(=O)(O)O,112480,MOL,0,Protectant (topical); Radioprotector,1995.0
CHEMBL1007,CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,112560,BOTH,0,Gonad
	# dataset.csv
	# ID,Height,time_of_day,resolution
	# 272,1.567925,1.375000,0.594089
	# 562,1.807508,1.458333,0.594089
	# 585,2.693542,0.416667,0.594089
	# 610,1.036305,1.458333,0.594089
	# 633,1.117111,0.416667,0.594089
	# 658,1.542407,1.458333,0.594089
	# 681,1.930844,0.416667,0.594089
	# 802,1.505548,1.458333,0.594089
	compound_chembl_id,canonical_smiles,molregno,structure_type,first_in_class,indication_class,first_approval
	CHEMBL1000,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,111185,MOL,0,Antihistaminic,1995.0
	CHEMBL100116,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,165474,MOL,0,,1967.0
	CHEMBL1002,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,111482,MOL,0,Bronchodilator; Asthma Prophylactic,1999.0
	CHEMBL100259,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,161181,MOL,0,,
	CHEMBL1003,O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+],111491,MOL,0,Inhibitor (beta-lactamase),1984.0
	CHEMBL1004,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,111498,MOL,0,Antihistaminic,1948.0
	CHEMBL1005,CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,111871,MOL,0,Analgesic,1996.0
	CHEMBL1006,NCCCNCCSP(=O)(O)O,112480,MOL,0,Protectant (topical); Radioprotector,1995.0
	CHEMBL1007,CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O,112560,BOTH,0,Gonad