from molnet.utils import Config

molnet_config = {
    'QM7': Config('http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/qm7.csv',
                  '85266bf2676a86403863a32c8961fd8c',
                  'smiles',
                  ['u0_atom'], 'regression', '.', ['qm7.csv'], 'stratified', 'MAE'),
    # 'QM7b': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm7b.zip',
    #                '4094d209daae761f579831f36d52e3ec',
    #                'smiles',
    #                [], 'regression', 'qm7b', ['qm7b.mat'], 'random', 'MAE'),
    'QM8': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm8.zip',
                  '3445cc0fb829dc36e34e7935e2643cf2',
                  'gdb9_index',  # This is index for SDF file, not smiles
                  ['E1-CC2', 'E2-CC2', 'f1-CC2', 'f2-CC2', 'E1-PBE0', 'E2-PBE0', 'f1-PBE0',
                   'f2-PBE0', 'E1-PBE0', 'E2-PBE0', 'f1-PBE0', 'f2-PBE0', 'E1-CAM', 'E2-CAM',
                   'f1-CAM', 'f2-CAM'],
                  'regression', 'qm8', ['qm8.sdf.csv', 'qm8.sdf'], 'random', 'MAE'),
    'QM9': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm9.zip',
                  'ac30e79b1e9dec6f55b8bb3cb2bd3363',
                  'mol_id',
                  ['mu', 'alpha', 'homo', 'lumo', 'gap', 'r2',
                   'zpve', 'cv', 'u0', 'u298', 'h298', 'g298'],
                  'regression', 'qm9', ['gdb9.sdf.csv', 'gdb9.sdf'], 'random', 'MAE'),

    'ESOL': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/ESOL.zip',
                   'de31fad4345e40a06ed0f59925609dda',
                   'smiles',
                   ['measured log solubility in mols per litre'],
                   'regression', 'ESOL', ['delaney-processed.csv'], 'random', 'RMSE'),
    'FreeSolv': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/FreeSolv.zip',
                       '8d681babd239b15e2f8b2d29f025577a',
                       'smiles',
                       ['expt'],
                       'regression', 'FreeSolv', ['SAMPL.csv'], 'random', 'RMSE'),
    'Lipophilicity': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/lipophilicity.zip',
                            'a254cada3f128a6ce13a18990775219e',
                            'smiles',
                            ['exp'],
                            'regression', 'lipophilicity', ['Lipophilicity.csv'], 'random', 'RMSE'),

    'PCBA': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/pcba.zip',
                   '7fbe4b271bfe7786c7cc696cd4a384a3',
                   'smiles',
                   ['PCBA-1030', 'PCBA-1379', 'PCBA-1452', 'PCBA-1454', 'PCBA-1457',
                    'PCBA-1458', 'PCBA-1460', 'PCBA-1461', 'PCBA-1468', 'PCBA-1469',
                    'PCBA-1471', 'PCBA-1479', 'PCBA-1631', 'PCBA-1634', 'PCBA-1688',
                    'PCBA-1721', 'PCBA-2100', 'PCBA-2101', 'PCBA-2147', 'PCBA-2242',
                    'PCBA-2326', 'PCBA-2451', 'PCBA-2517', 'PCBA-2528', 'PCBA-2546',
                    'PCBA-2549', 'PCBA-2551', 'PCBA-2662', 'PCBA-2675', 'PCBA-2676',
                    'PCBA-411', 'PCBA-463254', 'PCBA-485281', 'PCBA-485290', 'PCBA-485294',
                    'PCBA-485297', 'PCBA-485313', 'PCBA-485314', 'PCBA-485341', 'PCBA-485349',
                    'PCBA-485353', 'PCBA-485360', 'PCBA-485364', 'PCBA-485367', 'PCBA-492947',
                    'PCBA-493208', 'PCBA-504327', 'PCBA-504332', 'PCBA-504333', 'PCBA-504339',
                    'PCBA-504444', 'PCBA-504466', 'PCBA-504467', 'PCBA-504706', 'PCBA-504842',
                    'PCBA-504845', 'PCBA-504847', 'PCBA-504891', 'PCBA-540276', 'PCBA-540317',
                    'PCBA-588342', 'PCBA-588453', 'PCBA-588456', 'PCBA-588579', 'PCBA-588590',
                    'PCBA-588591', 'PCBA-588795', 'PCBA-588855', 'PCBA-602179', 'PCBA-602233',
                    'PCBA-602310', 'PCBA-602313', 'PCBA-602332', 'PCBA-624170', 'PCBA-624171',
                    'PCBA-624173', 'PCBA-624202', 'PCBA-624246', 'PCBA-624287', 'PCBA-624288',
                    'PCBA-624291', 'PCBA-624296', 'PCBA-624297', 'PCBA-624417', 'PCBA-651635',
                    'PCBA-651644', 'PCBA-651768', 'PCBA-651965', 'PCBA-652025', 'PCBA-652104',
                    'PCBA-652105', 'PCBA-652106', 'PCBA-686970', 'PCBA-686978', 'PCBA-686979',
                    'PCBA-720504', 'PCBA-720532', 'PCBA-720542', 'PCBA-720551', 'PCBA-720553',
                    'PCBA-720579', 'PCBA-720580', 'PCBA-720707', 'PCBA-720708', 'PCBA-720709',
                    'PCBA-720711', 'PCBA-743255', 'PCBA-743266', 'PCBA-875', 'PCBA-881',
                    'PCBA-883', 'PCBA-884', 'PCBA-885', 'PCBA-887', 'PCBA-891', 'PCBA-899',
                    'PCBA-902', 'PCBA-903', 'PCBA-904', 'PCBA-912', 'PCBA-914', 'PCBA-915',
                    'PCBA-924', 'PCBA-925', 'PCBA-926', 'PCBA-927', 'PCBA-938', 'PCBA-995'],
                   'classification', 'pcba', ['pcba.csv'], 'random', 'PRC-AUC'),
    'MUV': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/muv.zip',
                  'f6b813fd4012abd33680df12219d614f',
                  'smiles',
                  ['MUV-692', 'MUV-689', 'MUV-846', 'MUV-859', 'MUV-644', 'MUV-548',
                   'MUV-852', 'MUV-600', 'MUV-810', 'MUV-712', 'MUV-737', 'MUV-858',
                   'MUV-713', 'MUV-733', 'MUV-652', 'MUV-466', 'MUV-832'],
                  'classification', 'muv', ['muv.csv'], 'random', 'PRC-AUC'),
    'HIV': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/hiv.zip',
                  '60fe99f9ffeda3dd45ae5ce6e8416ecd',
                  'smiles',
                  ['HIV_active'],
                  'classification', 'hiv', ['HIV.csv'], 'scaffold', 'ROC-AUC'),
    # TODO: add PDBbind later, its too large, 1.91GB
    # 'PDBbind': Config('http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/pdbbind_v2015.tar.gz',
    #                   '', '', []),
    'BACE': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/bace.zip',
                     '06ee55ddfdc84c4ae02a24ad676bdde8',
                     'mol',
                     ['Class'],
                     'classification', 'bace', ['bace.csv'], 'scaffold', 'ROC-AUC'),
    'BBBP': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/bbbp.zip',
                   'b786ba8001639a8aa9eaa5fd96d710d7',
                   'smiles',
                   ['p_np'],
                   'classification', 'bbbp', ['BBBP.csv'], 'scaffold', 'ROC-AUC'),
    'Tox21': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/tox21.zip',
                    '729b1079aab71ba703cb676050e53bcd',
                    'smiles',
                    ['NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD',
                     'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53'],
                    'classification', 'tox21', ['tox21.csv'], 'random', 'ROC-AUC'),
    'ToxCast': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/toxcast.zip',
                      '89316c49db45511f5f9a2440a7cff0bf',
                      'smiles',
                      ['ACEA_T47D_80hr_Negative', 'ACEA_T47D_80hr_Positive', 'APR_HepG2_CellCycleArrest_24h_dn',
                       'APR_HepG2_CellCycleArrest_24h_up', 'APR_HepG2_CellCycleArrest_72h_dn',
                       'APR_HepG2_CellLoss_24h_dn', 'APR_HepG2_CellLoss_72h_dn', 'APR_HepG2_MicrotubuleCSK_24h_dn',
                       'APR_HepG2_MicrotubuleCSK_24h_up', 'APR_HepG2_MicrotubuleCSK_72h_dn',
                       'APR_HepG2_MicrotubuleCSK_72h_up', 'APR_HepG2_MitoMass_24h_dn', 'APR_HepG2_MitoMass_24h_up',
                       'APR_HepG2_MitoMass_72h_dn', 'APR_HepG2_MitoMass_72h_up', 'APR_HepG2_MitoMembPot_1h_dn',
                       'APR_HepG2_MitoMembPot_24h_dn', 'APR_HepG2_MitoMembPot_72h_dn', 'APR_HepG2_MitoticArrest_24h_up',
                       'APR_HepG2_MitoticArrest_72h_up', 'APR_HepG2_NuclearSize_24h_dn', 'APR_HepG2_NuclearSize_72h_dn',
                       'APR_HepG2_NuclearSize_72h_up', 'APR_HepG2_OxidativeStress_24h_up',
                       'APR_HepG2_OxidativeStress_72h_up', 'APR_HepG2_StressKinase_1h_up',
                       'APR_HepG2_StressKinase_24h_up', 'APR_HepG2_StressKinase_72h_up', 'APR_HepG2_p53Act_24h_up',
                       'APR_HepG2_p53Act_72h_up', 'APR_Hepat_Apoptosis_24hr_up', 'APR_Hepat_Apoptosis_48hr_up',
                       'APR_Hepat_CellLoss_24hr_dn', 'APR_Hepat_CellLoss_48hr_dn', 'APR_Hepat_DNADamage_24hr_up',
                       'APR_Hepat_DNADamage_48hr_up', 'APR_Hepat_DNATexture_24hr_up', 'APR_Hepat_DNATexture_48hr_up',
                       'APR_Hepat_MitoFxnI_1hr_dn', 'APR_Hepat_MitoFxnI_24hr_dn', 'APR_Hepat_MitoFxnI_48hr_dn',
                       'APR_Hepat_NuclearSize_24hr_dn', 'APR_Hepat_NuclearSize_48hr_dn', 'APR_Hepat_Steatosis_24hr_up',
                       'APR_Hepat_Steatosis_48hr_up', 'ATG_AP_1_CIS_dn', 'ATG_AP_1_CIS_up', 'ATG_AP_2_CIS_dn',
                       'ATG_AP_2_CIS_up', 'ATG_AR_TRANS_dn', 'ATG_AR_TRANS_up', 'ATG_Ahr_CIS_dn', 'ATG_Ahr_CIS_up',
                       'ATG_BRE_CIS_dn', 'ATG_BRE_CIS_up', 'ATG_CAR_TRANS_dn', 'ATG_CAR_TRANS_up', 'ATG_CMV_CIS_dn',
                       'ATG_CMV_CIS_up', 'ATG_CRE_CIS_dn', 'ATG_CRE_CIS_up', 'ATG_C_EBP_CIS_dn', 'ATG_C_EBP_CIS_up',
                       'ATG_DR4_LXR_CIS_dn', 'ATG_DR4_LXR_CIS_up', 'ATG_DR5_CIS_dn', 'ATG_DR5_CIS_up', 'ATG_E2F_CIS_dn',
                       'ATG_E2F_CIS_up', 'ATG_EGR_CIS_up', 'ATG_ERE_CIS_dn', 'ATG_ERE_CIS_up', 'ATG_ERRa_TRANS_dn',
                       'ATG_ERRg_TRANS_dn', 'ATG_ERRg_TRANS_up', 'ATG_ERa_TRANS_up', 'ATG_E_Box_CIS_dn',
                       'ATG_E_Box_CIS_up', 'ATG_Ets_CIS_dn', 'ATG_Ets_CIS_up', 'ATG_FXR_TRANS_up', 'ATG_FoxA2_CIS_dn',
                       'ATG_FoxA2_CIS_up', 'ATG_FoxO_CIS_dn', 'ATG_FoxO_CIS_up', 'ATG_GAL4_TRANS_dn', 'ATG_GATA_CIS_dn',
                       'ATG_GATA_CIS_up', 'ATG_GLI_CIS_dn', 'ATG_GLI_CIS_up', 'ATG_GRE_CIS_dn', 'ATG_GRE_CIS_up',
                       'ATG_GR_TRANS_dn', 'ATG_GR_TRANS_up', 'ATG_HIF1a_CIS_dn', 'ATG_HIF1a_CIS_up',
                       'ATG_HNF4a_TRANS_dn', 'ATG_HNF4a_TRANS_up', 'ATG_HNF6_CIS_dn', 'ATG_HNF6_CIS_up',
                       'ATG_HSE_CIS_dn', 'ATG_HSE_CIS_up', 'ATG_IR1_CIS_dn', 'ATG_IR1_CIS_up', 'ATG_ISRE_CIS_dn',
                       'ATG_ISRE_CIS_up', 'ATG_LXRa_TRANS_dn', 'ATG_LXRa_TRANS_up', 'ATG_LXRb_TRANS_dn',
                       'ATG_LXRb_TRANS_up', 'ATG_MRE_CIS_up', 'ATG_M_06_TRANS_up', 'ATG_M_19_CIS_dn',
                       'ATG_M_19_TRANS_dn', 'ATG_M_19_TRANS_up', 'ATG_M_32_CIS_dn', 'ATG_M_32_CIS_up',
                       'ATG_M_32_TRANS_dn', 'ATG_M_32_TRANS_up', 'ATG_M_61_TRANS_up', 'ATG_Myb_CIS_dn',
                       'ATG_Myb_CIS_up', 'ATG_Myc_CIS_dn', 'ATG_Myc_CIS_up', 'ATG_NFI_CIS_dn', 'ATG_NFI_CIS_up',
                       'ATG_NF_kB_CIS_dn', 'ATG_NF_kB_CIS_up', 'ATG_NRF1_CIS_dn', 'ATG_NRF1_CIS_up',
                       'ATG_NRF2_ARE_CIS_dn', 'ATG_NRF2_ARE_CIS_up', 'ATG_NURR1_TRANS_dn', 'ATG_NURR1_TRANS_up',
                       'ATG_Oct_MLP_CIS_dn', 'ATG_Oct_MLP_CIS_up', 'ATG_PBREM_CIS_dn', 'ATG_PBREM_CIS_up',
                       'ATG_PPARa_TRANS_dn', 'ATG_PPARa_TRANS_up', 'ATG_PPARd_TRANS_up', 'ATG_PPARg_TRANS_up',
                       'ATG_PPRE_CIS_dn', 'ATG_PPRE_CIS_up', 'ATG_PXRE_CIS_dn', 'ATG_PXRE_CIS_up', 'ATG_PXR_TRANS_dn',
                       'ATG_PXR_TRANS_up', 'ATG_Pax6_CIS_up', 'ATG_RARa_TRANS_dn', 'ATG_RARa_TRANS_up',
                       'ATG_RARb_TRANS_dn', 'ATG_RARb_TRANS_up', 'ATG_RARg_TRANS_dn', 'ATG_RARg_TRANS_up',
                       'ATG_RORE_CIS_dn', 'ATG_RORE_CIS_up', 'ATG_RORb_TRANS_dn', 'ATG_RORg_TRANS_dn',
                       'ATG_RORg_TRANS_up', 'ATG_RXRa_TRANS_dn', 'ATG_RXRa_TRANS_up', 'ATG_RXRb_TRANS_dn',
                       'ATG_RXRb_TRANS_up', 'ATG_SREBP_CIS_dn', 'ATG_SREBP_CIS_up', 'ATG_STAT3_CIS_dn',
                       'ATG_STAT3_CIS_up', 'ATG_Sox_CIS_dn', 'ATG_Sox_CIS_up', 'ATG_Sp1_CIS_dn', 'ATG_Sp1_CIS_up',
                       'ATG_TAL_CIS_dn', 'ATG_TAL_CIS_up', 'ATG_TA_CIS_dn', 'ATG_TA_CIS_up', 'ATG_TCF_b_cat_CIS_dn',
                       'ATG_TCF_b_cat_CIS_up', 'ATG_TGFb_CIS_dn', 'ATG_TGFb_CIS_up', 'ATG_THRa1_TRANS_dn',
                       'ATG_THRa1_TRANS_up', 'ATG_VDRE_CIS_dn', 'ATG_VDRE_CIS_up', 'ATG_VDR_TRANS_dn',
                       'ATG_VDR_TRANS_up', 'ATG_XTT_Cytotoxicity_up', 'ATG_Xbp1_CIS_dn', 'ATG_Xbp1_CIS_up',
                       'ATG_p53_CIS_dn', 'ATG_p53_CIS_up', 'BSK_3C_Eselectin_down', 'BSK_3C_HLADR_down',
                       'BSK_3C_ICAM1_down', 'BSK_3C_IL8_down', 'BSK_3C_MCP1_down', 'BSK_3C_MIG_down',
                       'BSK_3C_Proliferation_down', 'BSK_3C_SRB_down', 'BSK_3C_Thrombomodulin_down',
                       'BSK_3C_Thrombomodulin_up', 'BSK_3C_TissueFactor_down', 'BSK_3C_TissueFactor_up',
                       'BSK_3C_VCAM1_down', 'BSK_3C_Vis_down', 'BSK_3C_uPAR_down', 'BSK_4H_Eotaxin3_down',
                       'BSK_4H_MCP1_down', 'BSK_4H_Pselectin_down', 'BSK_4H_Pselectin_up', 'BSK_4H_SRB_down',
                       'BSK_4H_VCAM1_down', 'BSK_4H_VEGFRII_down', 'BSK_4H_uPAR_down', 'BSK_4H_uPAR_up',
                       'BSK_BE3C_HLADR_down', 'BSK_BE3C_IL1a_down', 'BSK_BE3C_IP10_down', 'BSK_BE3C_MIG_down',
                       'BSK_BE3C_MMP1_down', 'BSK_BE3C_MMP1_up', 'BSK_BE3C_PAI1_down', 'BSK_BE3C_SRB_down',
                       'BSK_BE3C_TGFb1_down', 'BSK_BE3C_tPA_down', 'BSK_BE3C_uPAR_down', 'BSK_BE3C_uPAR_up',
                       'BSK_BE3C_uPA_down', 'BSK_CASM3C_HLADR_down', 'BSK_CASM3C_IL6_down', 'BSK_CASM3C_IL6_up',
                       'BSK_CASM3C_IL8_down', 'BSK_CASM3C_LDLR_down', 'BSK_CASM3C_LDLR_up', 'BSK_CASM3C_MCP1_down',
                       'BSK_CASM3C_MCP1_up', 'BSK_CASM3C_MCSF_down', 'BSK_CASM3C_MCSF_up', 'BSK_CASM3C_MIG_down',
                       'BSK_CASM3C_Proliferation_down', 'BSK_CASM3C_Proliferation_up', 'BSK_CASM3C_SAA_down',
                       'BSK_CASM3C_SAA_up', 'BSK_CASM3C_SRB_down', 'BSK_CASM3C_Thrombomodulin_down',
                       'BSK_CASM3C_Thrombomodulin_up', 'BSK_CASM3C_TissueFactor_down', 'BSK_CASM3C_VCAM1_down',
                       'BSK_CASM3C_VCAM1_up', 'BSK_CASM3C_uPAR_down', 'BSK_CASM3C_uPAR_up', 'BSK_KF3CT_ICAM1_down',
                       'BSK_KF3CT_IL1a_down', 'BSK_KF3CT_IP10_down', 'BSK_KF3CT_IP10_up', 'BSK_KF3CT_MCP1_down',
                       'BSK_KF3CT_MCP1_up', 'BSK_KF3CT_MMP9_down', 'BSK_KF3CT_SRB_down', 'BSK_KF3CT_TGFb1_down',
                       'BSK_KF3CT_TIMP2_down', 'BSK_KF3CT_uPA_down', 'BSK_LPS_CD40_down', 'BSK_LPS_Eselectin_down',
                       'BSK_LPS_Eselectin_up', 'BSK_LPS_IL1a_down', 'BSK_LPS_IL1a_up', 'BSK_LPS_IL8_down',
                       'BSK_LPS_IL8_up', 'BSK_LPS_MCP1_down', 'BSK_LPS_MCSF_down', 'BSK_LPS_PGE2_down',
                       'BSK_LPS_PGE2_up', 'BSK_LPS_SRB_down', 'BSK_LPS_TNFa_down', 'BSK_LPS_TNFa_up',
                       'BSK_LPS_TissueFactor_down', 'BSK_LPS_TissueFactor_up', 'BSK_LPS_VCAM1_down',
                       'BSK_SAg_CD38_down', 'BSK_SAg_CD40_down', 'BSK_SAg_CD69_down', 'BSK_SAg_Eselectin_down',
                       'BSK_SAg_Eselectin_up', 'BSK_SAg_IL8_down', 'BSK_SAg_IL8_up', 'BSK_SAg_MCP1_down',
                       'BSK_SAg_MIG_down', 'BSK_SAg_PBMCCytotoxicity_down', 'BSK_SAg_PBMCCytotoxicity_up',
                       'BSK_SAg_Proliferation_down', 'BSK_SAg_SRB_down', 'BSK_hDFCGF_CollagenIII_down',
                       'BSK_hDFCGF_EGFR_down', 'BSK_hDFCGF_EGFR_up', 'BSK_hDFCGF_IL8_down', 'BSK_hDFCGF_IP10_down',
                       'BSK_hDFCGF_MCSF_down', 'BSK_hDFCGF_MIG_down', 'BSK_hDFCGF_MMP1_down', 'BSK_hDFCGF_MMP1_up',
                       'BSK_hDFCGF_PAI1_down', 'BSK_hDFCGF_Proliferation_down', 'BSK_hDFCGF_SRB_down',
                       'BSK_hDFCGF_TIMP1_down', 'BSK_hDFCGF_VCAM1_down', 'CEETOX_H295R_11DCORT_dn',
                       'CEETOX_H295R_ANDR_dn', 'CEETOX_H295R_CORTISOL_dn', 'CEETOX_H295R_DOC_dn', 'CEETOX_H295R_DOC_up',
                       'CEETOX_H295R_ESTRADIOL_dn', 'CEETOX_H295R_ESTRADIOL_up', 'CEETOX_H295R_ESTRONE_dn',
                       'CEETOX_H295R_ESTRONE_up', 'CEETOX_H295R_OHPREG_up', 'CEETOX_H295R_OHPROG_dn',
                       'CEETOX_H295R_OHPROG_up', 'CEETOX_H295R_PROG_up', 'CEETOX_H295R_TESTO_dn', 'CLD_ABCB1_48hr',
                       'CLD_ABCG2_48hr', 'CLD_CYP1A1_24hr', 'CLD_CYP1A1_48hr', 'CLD_CYP1A1_6hr', 'CLD_CYP1A2_24hr',
                       'CLD_CYP1A2_48hr', 'CLD_CYP1A2_6hr', 'CLD_CYP2B6_24hr', 'CLD_CYP2B6_48hr', 'CLD_CYP2B6_6hr',
                       'CLD_CYP3A4_24hr', 'CLD_CYP3A4_48hr', 'CLD_CYP3A4_6hr', 'CLD_GSTA2_48hr', 'CLD_SULT2A_24hr',
                       'CLD_SULT2A_48hr', 'CLD_UGT1A1_24hr', 'CLD_UGT1A1_48hr', 'NCCT_HEK293T_CellTiterGLO',
                       'NCCT_QuantiLum_inhib_2_dn', 'NCCT_QuantiLum_inhib_dn', 'NCCT_TPO_AUR_dn', 'NCCT_TPO_GUA_dn',
                       'NHEERL_ZF_144hpf_TERATOSCORE_up', 'NVS_ADME_hCYP19A1', 'NVS_ADME_hCYP1A1', 'NVS_ADME_hCYP1A2',
                       'NVS_ADME_hCYP2A6', 'NVS_ADME_hCYP2B6', 'NVS_ADME_hCYP2C19', 'NVS_ADME_hCYP2C9',
                       'NVS_ADME_hCYP2D6', 'NVS_ADME_hCYP3A4', 'NVS_ADME_hCYP4F12', 'NVS_ADME_rCYP2C12',
                       'NVS_ENZ_hAChE', 'NVS_ENZ_hAMPKa1', 'NVS_ENZ_hAurA', 'NVS_ENZ_hBACE', 'NVS_ENZ_hCASP5',
                       'NVS_ENZ_hCK1D', 'NVS_ENZ_hDUSP3', 'NVS_ENZ_hES', 'NVS_ENZ_hElastase', 'NVS_ENZ_hFGFR1',
                       'NVS_ENZ_hGSK3b', 'NVS_ENZ_hMMP1', 'NVS_ENZ_hMMP13', 'NVS_ENZ_hMMP2', 'NVS_ENZ_hMMP3',
                       'NVS_ENZ_hMMP7', 'NVS_ENZ_hMMP9', 'NVS_ENZ_hPDE10', 'NVS_ENZ_hPDE4A1', 'NVS_ENZ_hPDE5',
                       'NVS_ENZ_hPI3Ka', 'NVS_ENZ_hPTEN', 'NVS_ENZ_hPTPN11', 'NVS_ENZ_hPTPN12', 'NVS_ENZ_hPTPN13',
                       'NVS_ENZ_hPTPN9', 'NVS_ENZ_hPTPRC', 'NVS_ENZ_hSIRT1', 'NVS_ENZ_hSIRT2', 'NVS_ENZ_hTrkA',
                       'NVS_ENZ_hVEGFR2', 'NVS_ENZ_oCOX1', 'NVS_ENZ_oCOX2', 'NVS_ENZ_rAChE', 'NVS_ENZ_rCNOS',
                       'NVS_ENZ_rMAOAC', 'NVS_ENZ_rMAOAP', 'NVS_ENZ_rMAOBC', 'NVS_ENZ_rMAOBP', 'NVS_ENZ_rabI2C',
                       'NVS_GPCR_bAdoR_NonSelective', 'NVS_GPCR_bDR_NonSelective', 'NVS_GPCR_g5HT4', 'NVS_GPCR_gH2',
                       'NVS_GPCR_gLTB4', 'NVS_GPCR_gLTD4', 'NVS_GPCR_gMPeripheral_NonSelective', 'NVS_GPCR_gOpiateK',
                       'NVS_GPCR_h5HT2A', 'NVS_GPCR_h5HT5A', 'NVS_GPCR_h5HT6', 'NVS_GPCR_h5HT7', 'NVS_GPCR_hAT1',
                       'NVS_GPCR_hAdoRA1', 'NVS_GPCR_hAdoRA2a', 'NVS_GPCR_hAdra2A', 'NVS_GPCR_hAdra2C',
                       'NVS_GPCR_hAdrb1', 'NVS_GPCR_hAdrb2', 'NVS_GPCR_hAdrb3', 'NVS_GPCR_hDRD1', 'NVS_GPCR_hDRD2s',
                       'NVS_GPCR_hDRD4.4', 'NVS_GPCR_hH1', 'NVS_GPCR_hLTB4_BLT1', 'NVS_GPCR_hM1', 'NVS_GPCR_hM2',
                       'NVS_GPCR_hM3', 'NVS_GPCR_hM4', 'NVS_GPCR_hNK2', 'NVS_GPCR_hOpiate_D1', 'NVS_GPCR_hOpiate_mu',
                       'NVS_GPCR_hTXA2', 'NVS_GPCR_p5HT2C', 'NVS_GPCR_r5HT1_NonSelective', 'NVS_GPCR_r5HT_NonSelective',
                       'NVS_GPCR_rAdra1B', 'NVS_GPCR_rAdra1_NonSelective', 'NVS_GPCR_rAdra2_NonSelective',
                       'NVS_GPCR_rAdrb_NonSelective', 'NVS_GPCR_rNK1', 'NVS_GPCR_rNK3', 'NVS_GPCR_rOpiate_NonSelective',
                       'NVS_GPCR_rOpiate_NonSelectiveNa', 'NVS_GPCR_rSST', 'NVS_GPCR_rTRH', 'NVS_GPCR_rV1',
                       'NVS_GPCR_rabPAF', 'NVS_GPCR_rmAdra2B', 'NVS_IC_hKhERGCh', 'NVS_IC_rCaBTZCHL',
                       'NVS_IC_rCaDHPRCh_L', 'NVS_IC_rNaCh_site2', 'NVS_LGIC_bGABARa1', 'NVS_LGIC_h5HT3',
                       'NVS_LGIC_hNNR_NBungSens', 'NVS_LGIC_rGABAR_NonSelective',
                       'NVS_LGIC_rNNR_BungSens', 'NVS_MP_hPBR', 'NVS_MP_rPBR', 'NVS_NR_bER', 'NVS_NR_bPR', 'NVS_NR_cAR',
                       'NVS_NR_hAR', 'NVS_NR_hCAR_Antagonist', 'NVS_NR_hER', 'NVS_NR_hFXR_Agonist',
                       'NVS_NR_hFXR_Antagonist', 'NVS_NR_hGR', 'NVS_NR_hPPARa', 'NVS_NR_hPPARg', 'NVS_NR_hPR',
                       'NVS_NR_hPXR', 'NVS_NR_hRAR_Antagonist', 'NVS_NR_hRARa_Agonist', 'NVS_NR_hTRa_Antagonist',
                       'NVS_NR_mERa', 'NVS_NR_rAR', 'NVS_NR_rMR', 'NVS_OR_gSIGMA_NonSelective', 'NVS_TR_gDAT',
                       'NVS_TR_hAdoT', 'NVS_TR_hDAT', 'NVS_TR_hNET', 'NVS_TR_hSERT', 'NVS_TR_rNET', 'NVS_TR_rSERT',
                       'NVS_TR_rVMAT2', 'OT_AR_ARELUC_AG_1440', 'OT_AR_ARSRC1_0480', 'OT_AR_ARSRC1_0960',
                       'OT_ER_ERaERa_0480', 'OT_ER_ERaERa_1440', 'OT_ER_ERaERb_0480', 'OT_ER_ERaERb_1440',
                       'OT_ER_ERbERb_0480', 'OT_ER_ERbERb_1440', 'OT_ERa_EREGFP_0120', 'OT_ERa_EREGFP_0480',
                       'OT_FXR_FXRSRC1_0480', 'OT_FXR_FXRSRC1_1440', 'OT_NURR1_NURR1RXRa_0480',
                       'OT_NURR1_NURR1RXRa_1440', 'TOX21_ARE_BLA_Agonist_ch1', 'TOX21_ARE_BLA_Agonist_ch2',
                       'TOX21_ARE_BLA_agonist_ratio', 'TOX21_ARE_BLA_agonist_viability', 'TOX21_AR_BLA_Agonist_ch1',
                       'TOX21_AR_BLA_Agonist_ch2', 'TOX21_AR_BLA_Agonist_ratio', 'TOX21_AR_BLA_Antagonist_ch1',
                       'TOX21_AR_BLA_Antagonist_ch2', 'TOX21_AR_BLA_Antagonist_ratio',
                       'TOX21_AR_BLA_Antagonist_viability', 'TOX21_AR_LUC_MDAKB2_Agonist',
                       'TOX21_AR_LUC_MDAKB2_Antagonist', 'TOX21_AR_LUC_MDAKB2_Antagonist2', 'TOX21_AhR_LUC_Agonist',
                       'TOX21_Aromatase_Inhibition', 'TOX21_AutoFluor_HEK293_Cell_blue',
                       'TOX21_AutoFluor_HEK293_Media_blue', 'TOX21_AutoFluor_HEPG2_Cell_blue',
                       'TOX21_AutoFluor_HEPG2_Cell_green', 'TOX21_AutoFluor_HEPG2_Media_blue',
                       'TOX21_AutoFluor_HEPG2_Media_green', 'TOX21_ELG1_LUC_Agonist', 'TOX21_ERa_BLA_Agonist_ch1',
                       'TOX21_ERa_BLA_Agonist_ch2', 'TOX21_ERa_BLA_Agonist_ratio', 'TOX21_ERa_BLA_Antagonist_ch1',
                       'TOX21_ERa_BLA_Antagonist_ch2', 'TOX21_ERa_BLA_Antagonist_ratio',
                       'TOX21_ERa_BLA_Antagonist_viability', 'TOX21_ERa_LUC_BG1_Agonist',
                       'TOX21_ERa_LUC_BG1_Antagonist', 'TOX21_ESRE_BLA_ch1', 'TOX21_ESRE_BLA_ch2',
                       'TOX21_ESRE_BLA_ratio', 'TOX21_ESRE_BLA_viability',
                       'TOX21_FXR_BLA_Antagonist_ch1', 'TOX21_FXR_BLA_Antagonist_ch2', 'TOX21_FXR_BLA_agonist_ch2',
                       'TOX21_FXR_BLA_agonist_ratio', 'TOX21_FXR_BLA_antagonist_ratio',
                       'TOX21_FXR_BLA_antagonist_viability', 'TOX21_GR_BLA_Agonist_ch1', 'TOX21_GR_BLA_Agonist_ch2',
                       'TOX21_GR_BLA_Agonist_ratio', 'TOX21_GR_BLA_Antagonist_ch2', 'TOX21_GR_BLA_Antagonist_ratio',
                       'TOX21_GR_BLA_Antagonist_viability', 'TOX21_HSE_BLA_agonist_ch1', 'TOX21_HSE_BLA_agonist_ch2',
                       'TOX21_HSE_BLA_agonist_ratio', 'TOX21_HSE_BLA_agonist_viability', 'TOX21_MMP_ratio_down',
                       'TOX21_MMP_ratio_up', 'TOX21_MMP_viability', 'TOX21_NFkB_BLA_agonist_ch1',
                       'TOX21_NFkB_BLA_agonist_ch2', 'TOX21_NFkB_BLA_agonist_ratio', 'TOX21_NFkB_BLA_agonist_viability',
                       'TOX21_PPARd_BLA_Agonist_viability', 'TOX21_PPARd_BLA_Antagonist_ch1',
                       'TOX21_PPARd_BLA_agonist_ch1', 'TOX21_PPARd_BLA_agonist_ch2', 'TOX21_PPARd_BLA_agonist_ratio',
                       'TOX21_PPARd_BLA_antagonist_ratio', 'TOX21_PPARd_BLA_antagonist_viability',
                       'TOX21_PPARg_BLA_Agonist_ch1', 'TOX21_PPARg_BLA_Agonist_ch2', 'TOX21_PPARg_BLA_Agonist_ratio',
                       'TOX21_PPARg_BLA_Antagonist_ch1', 'TOX21_PPARg_BLA_antagonist_ratio',
                       'TOX21_PPARg_BLA_antagonist_viability',
                       'TOX21_TR_LUC_GH3_Agonist', 'TOX21_TR_LUC_GH3_Antagonist', 'TOX21_VDR_BLA_Agonist_viability',
                       'TOX21_VDR_BLA_Antagonist_ch1', 'TOX21_VDR_BLA_agonist_ch2', 'TOX21_VDR_BLA_agonist_ratio',
                       'TOX21_VDR_BLA_antagonist_ratio', 'TOX21_VDR_BLA_antagonist_viability', 'TOX21_p53_BLA_p1_ch1',
                       'TOX21_p53_BLA_p1_ch2', 'TOX21_p53_BLA_p1_ratio', 'TOX21_p53_BLA_p1_viability',
                       'TOX21_p53_BLA_p2_ch1', 'TOX21_p53_BLA_p2_ch2', 'TOX21_p53_BLA_p2_ratio',
                       'TOX21_p53_BLA_p2_viability', 'TOX21_p53_BLA_p3_ch1', 'TOX21_p53_BLA_p3_ch2',
                       'TOX21_p53_BLA_p3_ratio', 'TOX21_p53_BLA_p3_viability',
                       'TOX21_p53_BLA_p4_ch1', 'TOX21_p53_BLA_p4_ch2', 'TOX21_p53_BLA_p4_ratio',
                       'TOX21_p53_BLA_p4_viability', 'TOX21_p53_BLA_p5_ch1', 'TOX21_p53_BLA_p5_ch2',
                       'TOX21_p53_BLA_p5_ratio', 'TOX21_p53_BLA_p5_viability', 'Tanguay_ZF_120hpf_AXIS_up',
                       'Tanguay_ZF_120hpf_ActivityScore', 'Tanguay_ZF_120hpf_BRAI_up', 'Tanguay_ZF_120hpf_CFIN_up',
                       'Tanguay_ZF_120hpf_CIRC_up', 'Tanguay_ZF_120hpf_EYE_up', 'Tanguay_ZF_120hpf_JAW_up',
                       'Tanguay_ZF_120hpf_MORT_up', 'Tanguay_ZF_120hpf_OTIC_up', 'Tanguay_ZF_120hpf_PE_up',
                       'Tanguay_ZF_120hpf_PFIN_up', 'Tanguay_ZF_120hpf_PIG_up', 'Tanguay_ZF_120hpf_SNOU_up',
                       'Tanguay_ZF_120hpf_SOMI_up', 'Tanguay_ZF_120hpf_SWIM_up', 'Tanguay_ZF_120hpf_TRUN_up',
                       'Tanguay_ZF_120hpf_TR_up', 'Tanguay_ZF_120hpf_YSE_up'],
                      'classification', 'toxcast', ['toxcast_data.csv'], 'random', 'ROC-AUC'),
    'SIDER': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/sider.zip',
                    'eda68515eaddac9038e6302ce69966ef',
                    'smiles',
                    ['Hepatobiliary disorders', 'Metabolism and nutrition disorders', 'Product issues', 'Eye disorders',
                     'Investigations', 'Musculoskeletal and connective tissue disorders', 'Gastrointestinal disorders',
                     'Social circumstances', 'Immune system disorders', 'Reproductive system and breast disorders',
                     'Neoplasms benign, malignant and unspecified (incl cysts and polyps)',
                     'General disorders and administration site conditions', 'Endocrine disorders',
                     'Surgical and medical procedures', 'Vascular disorders', 'Blood and lymphatic system disorders',
                     'Skin and subcutaneous tissue disorders', 'Congenital, familial and genetic disorders',
                     'Infections and infestations', 'Respiratory, thoracic and mediastinal disorders',
                     'Psychiatric disorders', 'Renal and urinary disorders',
                     'Pregnancy, puerperium and perinatal conditions', 'Ear and labyrinth disorders',
                     'Cardiac disorders', 'Nervous system disorders', 'Injury, poisoning and procedural complications'],
                    'classification', 'sider', ['sider.csv'], 'random', 'ROC-AUC'),
    'ClinTox': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/clintox.zip',
                      '766001b0d3677a62b498fdcfe2e76ba3',
                      'smiles',
                      ['FDA_APPROVED', 'CT_TOX'],
                      'classification', 'clintox', ['clintox.csv'], 'random', 'ROC-AUC'),
}


from molnet.utils import Config

molnet_config = {
    'QM7': Config('http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/qm7.csv',
                  '85266bf2676a86403863a32c8961fd8c',
                  'smiles',
                  ['u0_atom'], 'regression', '.', ['qm7.csv'], 'stratified', 'MAE'),
    # 'QM7b': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm7b.zip',
    #                '4094d209daae761f579831f36d52e3ec',
    #                'smiles',
    #                [], 'regression', 'qm7b', ['qm7b.mat'], 'random', 'MAE'),
    'QM8': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm8.zip',
                  '3445cc0fb829dc36e34e7935e2643cf2',
                  'gdb9_index',  # This is index for SDF file, not smiles
                  ['E1-CC2', 'E2-CC2', 'f1-CC2', 'f2-CC2', 'E1-PBE0', 'E2-PBE0', 'f1-PBE0',
                   'f2-PBE0', 'E1-PBE0', 'E2-PBE0', 'f1-PBE0', 'f2-PBE0', 'E1-CAM', 'E2-CAM',
                   'f1-CAM', 'f2-CAM'],
                  'regression', 'qm8', ['qm8.sdf.csv', 'qm8.sdf'], 'random', 'MAE'),
    'QM9': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm9.zip',
                  'ac30e79b1e9dec6f55b8bb3cb2bd3363',
                  'mol_id',
                  ['mu', 'alpha', 'homo', 'lumo', 'gap', 'r2',
                   'zpve', 'cv', 'u0', 'u298', 'h298', 'g298'],
                  'regression', 'qm9', ['gdb9.sdf.csv', 'gdb9.sdf'], 'random', 'MAE'),

    'ESOL': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/ESOL.zip',
                   'de31fad4345e40a06ed0f59925609dda',
                   'smiles',
                   ['measured log solubility in mols per litre'],
                   'regression', 'ESOL', ['delaney-processed.csv'], 'random', 'RMSE'),
    'FreeSolv': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/FreeSolv.zip',
                       '8d681babd239b15e2f8b2d29f025577a',
                       'smiles',
                       ['expt'],
                       'regression', 'FreeSolv', ['SAMPL.csv'], 'random', 'RMSE'),
    'Lipophilicity': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/lipophilicity.zip',
                            'a254cada3f128a6ce13a18990775219e',
                            'smiles',
                            ['exp'],
                            'regression', 'lipophilicity', ['Lipophilicity.csv'], 'random', 'RMSE'),

    'PCBA': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/pcba.zip',
                   '7fbe4b271bfe7786c7cc696cd4a384a3',
                   'smiles',
                   ['PCBA-1030', 'PCBA-1379', 'PCBA-1452', 'PCBA-1454', 'PCBA-1457',
                    'PCBA-1458', 'PCBA-1460', 'PCBA-1461', 'PCBA-1468', 'PCBA-1469',
                    'PCBA-1471', 'PCBA-1479', 'PCBA-1631', 'PCBA-1634', 'PCBA-1688',
                    'PCBA-1721', 'PCBA-2100', 'PCBA-2101', 'PCBA-2147', 'PCBA-2242',
                    'PCBA-2326', 'PCBA-2451', 'PCBA-2517', 'PCBA-2528', 'PCBA-2546',
                    'PCBA-2549', 'PCBA-2551', 'PCBA-2662', 'PCBA-2675', 'PCBA-2676',
                    'PCBA-411', 'PCBA-463254', 'PCBA-485281', 'PCBA-485290', 'PCBA-485294',
                    'PCBA-485297', 'PCBA-485313', 'PCBA-485314', 'PCBA-485341', 'PCBA-485349',
                    'PCBA-485353', 'PCBA-485360', 'PCBA-485364', 'PCBA-485367', 'PCBA-492947',
                    'PCBA-493208', 'PCBA-504327', 'PCBA-504332', 'PCBA-504333', 'PCBA-504339',
                    'PCBA-504444', 'PCBA-504466', 'PCBA-504467', 'PCBA-504706', 'PCBA-504842',
                    'PCBA-504845', 'PCBA-504847', 'PCBA-504891', 'PCBA-540276', 'PCBA-540317',
                    'PCBA-588342', 'PCBA-588453', 'PCBA-588456', 'PCBA-588579', 'PCBA-588590',
                    'PCBA-588591', 'PCBA-588795', 'PCBA-588855', 'PCBA-602179', 'PCBA-602233',
                    'PCBA-602310', 'PCBA-602313', 'PCBA-602332', 'PCBA-624170', 'PCBA-624171',
                    'PCBA-624173', 'PCBA-624202', 'PCBA-624246', 'PCBA-624287', 'PCBA-624288',
                    'PCBA-624291', 'PCBA-624296', 'PCBA-624297', 'PCBA-624417', 'PCBA-651635',
                    'PCBA-651644', 'PCBA-651768', 'PCBA-651965', 'PCBA-652025', 'PCBA-652104',
                    'PCBA-652105', 'PCBA-652106', 'PCBA-686970', 'PCBA-686978', 'PCBA-686979',
                    'PCBA-720504', 'PCBA-720532', 'PCBA-720542', 'PCBA-720551', 'PCBA-720553',
                    'PCBA-720579', 'PCBA-720580', 'PCBA-720707', 'PCBA-720708', 'PCBA-720709',
                    'PCBA-720711', 'PCBA-743255', 'PCBA-743266', 'PCBA-875', 'PCBA-881',
                    'PCBA-883', 'PCBA-884', 'PCBA-885', 'PCBA-887', 'PCBA-891', 'PCBA-899',
                    'PCBA-902', 'PCBA-903', 'PCBA-904', 'PCBA-912', 'PCBA-914', 'PCBA-915',
                    'PCBA-924', 'PCBA-925', 'PCBA-926', 'PCBA-927', 'PCBA-938', 'PCBA-995'],
                   'classification', 'pcba', ['pcba.csv'], 'random', 'PRC-AUC'),
    'MUV': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/muv.zip',
                  'f6b813fd4012abd33680df12219d614f',
                  'smiles',
                  ['MUV-692', 'MUV-689', 'MUV-846', 'MUV-859', 'MUV-644', 'MUV-548',
                   'MUV-852', 'MUV-600', 'MUV-810', 'MUV-712', 'MUV-737', 'MUV-858',
                   'MUV-713', 'MUV-733', 'MUV-652', 'MUV-466', 'MUV-832'],
                  'classification', 'muv', ['muv.csv'], 'random', 'PRC-AUC'),
    'HIV': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/hiv.zip',
                  '60fe99f9ffeda3dd45ae5ce6e8416ecd',
                  'smiles',
                  ['HIV_active'],
                  'classification', 'hiv', ['HIV.csv'], 'scaffold', 'ROC-AUC'),
    # TODO: add PDBbind later, its too large, 1.91GB
    # 'PDBbind': Config('http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/pdbbind_v2015.tar.gz',
    #                   '', '', []),
    'BACE': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/bace.zip',
                     '06ee55ddfdc84c4ae02a24ad676bdde8',
                     'mol',
                     ['Class'],
                     'classification', 'bace', ['bace.csv'], 'scaffold', 'ROC-AUC'),
    'BBBP': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/bbbp.zip',
                   'b786ba8001639a8aa9eaa5fd96d710d7',
                   'smiles',
                   ['p_np'],
                   'classification', 'bbbp', ['BBBP.csv'], 'scaffold', 'ROC-AUC'),
    'Tox21': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/tox21.zip',
                    '729b1079aab71ba703cb676050e53bcd',
                    'smiles',
                    ['NR-AR', 'NR-AR-LBD', 'NR-AhR', 'NR-Aromatase', 'NR-ER', 'NR-ER-LBD',
                     'NR-PPAR-gamma', 'SR-ARE', 'SR-ATAD5', 'SR-HSE', 'SR-MMP', 'SR-p53'],
                    'classification', 'tox21', ['tox21.csv'], 'random', 'ROC-AUC'),
    'ToxCast': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/toxcast.zip',
                      '89316c49db45511f5f9a2440a7cff0bf',
                      'smiles',
                      ['ACEA_T47D_80hr_Negative', 'ACEA_T47D_80hr_Positive', 'APR_HepG2_CellCycleArrest_24h_dn',
                       'APR_HepG2_CellCycleArrest_24h_up', 'APR_HepG2_CellCycleArrest_72h_dn',
                       'APR_HepG2_CellLoss_24h_dn', 'APR_HepG2_CellLoss_72h_dn', 'APR_HepG2_MicrotubuleCSK_24h_dn',
                       'APR_HepG2_MicrotubuleCSK_24h_up', 'APR_HepG2_MicrotubuleCSK_72h_dn',
                       'APR_HepG2_MicrotubuleCSK_72h_up', 'APR_HepG2_MitoMass_24h_dn', 'APR_HepG2_MitoMass_24h_up',
                       'APR_HepG2_MitoMass_72h_dn', 'APR_HepG2_MitoMass_72h_up', 'APR_HepG2_MitoMembPot_1h_dn',
                       'APR_HepG2_MitoMembPot_24h_dn', 'APR_HepG2_MitoMembPot_72h_dn', 'APR_HepG2_MitoticArrest_24h_up',
                       'APR_HepG2_MitoticArrest_72h_up', 'APR_HepG2_NuclearSize_24h_dn', 'APR_HepG2_NuclearSize_72h_dn',
                       'APR_HepG2_NuclearSize_72h_up', 'APR_HepG2_OxidativeStress_24h_up',
                       'APR_HepG2_OxidativeStress_72h_up', 'APR_HepG2_StressKinase_1h_up',
                       'APR_HepG2_StressKinase_24h_up', 'APR_HepG2_StressKinase_72h_up', 'APR_HepG2_p53Act_24h_up',
                       'APR_HepG2_p53Act_72h_up', 'APR_Hepat_Apoptosis_24hr_up', 'APR_Hepat_Apoptosis_48hr_up',
                       'APR_Hepat_CellLoss_24hr_dn', 'APR_Hepat_CellLoss_48hr_dn', 'APR_Hepat_DNADamage_24hr_up',
                       'APR_Hepat_DNADamage_48hr_up', 'APR_Hepat_DNATexture_24hr_up', 'APR_Hepat_DNATexture_48hr_up',
                       'APR_Hepat_MitoFxnI_1hr_dn', 'APR_Hepat_MitoFxnI_24hr_dn', 'APR_Hepat_MitoFxnI_48hr_dn',
                       'APR_Hepat_NuclearSize_24hr_dn', 'APR_Hepat_NuclearSize_48hr_dn', 'APR_Hepat_Steatosis_24hr_up',
                       'APR_Hepat_Steatosis_48hr_up', 'ATG_AP_1_CIS_dn', 'ATG_AP_1_CIS_up', 'ATG_AP_2_CIS_dn',
                       'ATG_AP_2_CIS_up', 'ATG_AR_TRANS_dn', 'ATG_AR_TRANS_up', 'ATG_Ahr_CIS_dn', 'ATG_Ahr_CIS_up',
                       'ATG_BRE_CIS_dn', 'ATG_BRE_CIS_up', 'ATG_CAR_TRANS_dn', 'ATG_CAR_TRANS_up', 'ATG_CMV_CIS_dn',
                       'ATG_CMV_CIS_up', 'ATG_CRE_CIS_dn', 'ATG_CRE_CIS_up', 'ATG_C_EBP_CIS_dn', 'ATG_C_EBP_CIS_up',
                       'ATG_DR4_LXR_CIS_dn', 'ATG_DR4_LXR_CIS_up', 'ATG_DR5_CIS_dn', 'ATG_DR5_CIS_up', 'ATG_E2F_CIS_dn',
                       'ATG_E2F_CIS_up', 'ATG_EGR_CIS_up', 'ATG_ERE_CIS_dn', 'ATG_ERE_CIS_up', 'ATG_ERRa_TRANS_dn',
                       'ATG_ERRg_TRANS_dn', 'ATG_ERRg_TRANS_up', 'ATG_ERa_TRANS_up', 'ATG_E_Box_CIS_dn',
                       'ATG_E_Box_CIS_up', 'ATG_Ets_CIS_dn', 'ATG_Ets_CIS_up', 'ATG_FXR_TRANS_up', 'ATG_FoxA2_CIS_dn',
                       'ATG_FoxA2_CIS_up', 'ATG_FoxO_CIS_dn', 'ATG_FoxO_CIS_up', 'ATG_GAL4_TRANS_dn', 'ATG_GATA_CIS_dn',
                       'ATG_GATA_CIS_up', 'ATG_GLI_CIS_dn', 'ATG_GLI_CIS_up', 'ATG_GRE_CIS_dn', 'ATG_GRE_CIS_up',
                       'ATG_GR_TRANS_dn', 'ATG_GR_TRANS_up', 'ATG_HIF1a_CIS_dn', 'ATG_HIF1a_CIS_up',
                       'ATG_HNF4a_TRANS_dn', 'ATG_HNF4a_TRANS_up', 'ATG_HNF6_CIS_dn', 'ATG_HNF6_CIS_up',
                       'ATG_HSE_CIS_dn', 'ATG_HSE_CIS_up', 'ATG_IR1_CIS_dn', 'ATG_IR1_CIS_up', 'ATG_ISRE_CIS_dn',
                       'ATG_ISRE_CIS_up', 'ATG_LXRa_TRANS_dn', 'ATG_LXRa_TRANS_up', 'ATG_LXRb_TRANS_dn',
                       'ATG_LXRb_TRANS_up', 'ATG_MRE_CIS_up', 'ATG_M_06_TRANS_up', 'ATG_M_19_CIS_dn',
                       'ATG_M_19_TRANS_dn', 'ATG_M_19_TRANS_up', 'ATG_M_32_CIS_dn', 'ATG_M_32_CIS_up',
                       'ATG_M_32_TRANS_dn', 'ATG_M_32_TRANS_up', 'ATG_M_61_TRANS_up', 'ATG_Myb_CIS_dn',
                       'ATG_Myb_CIS_up', 'ATG_Myc_CIS_dn', 'ATG_Myc_CIS_up', 'ATG_NFI_CIS_dn', 'ATG_NFI_CIS_up',
                       'ATG_NF_kB_CIS_dn', 'ATG_NF_kB_CIS_up', 'ATG_NRF1_CIS_dn', 'ATG_NRF1_CIS_up',
                       'ATG_NRF2_ARE_CIS_dn', 'ATG_NRF2_ARE_CIS_up', 'ATG_NURR1_TRANS_dn', 'ATG_NURR1_TRANS_up',
                       'ATG_Oct_MLP_CIS_dn', 'ATG_Oct_MLP_CIS_up', 'ATG_PBREM_CIS_dn', 'ATG_PBREM_CIS_up',
                       'ATG_PPARa_TRANS_dn', 'ATG_PPARa_TRANS_up', 'ATG_PPARd_TRANS_up', 'ATG_PPARg_TRANS_up',
                       'ATG_PPRE_CIS_dn', 'ATG_PPRE_CIS_up', 'ATG_PXRE_CIS_dn', 'ATG_PXRE_CIS_up', 'ATG_PXR_TRANS_dn',
                       'ATG_PXR_TRANS_up', 'ATG_Pax6_CIS_up', 'ATG_RARa_TRANS_dn', 'ATG_RARa_TRANS_up',
                       'ATG_RARb_TRANS_dn', 'ATG_RARb_TRANS_up', 'ATG_RARg_TRANS_dn', 'ATG_RARg_TRANS_up',
                       'ATG_RORE_CIS_dn', 'ATG_RORE_CIS_up', 'ATG_RORb_TRANS_dn', 'ATG_RORg_TRANS_dn',
                       'ATG_RORg_TRANS_up', 'ATG_RXRa_TRANS_dn', 'ATG_RXRa_TRANS_up', 'ATG_RXRb_TRANS_dn',
                       'ATG_RXRb_TRANS_up', 'ATG_SREBP_CIS_dn', 'ATG_SREBP_CIS_up', 'ATG_STAT3_CIS_dn',
                       'ATG_STAT3_CIS_up', 'ATG_Sox_CIS_dn', 'ATG_Sox_CIS_up', 'ATG_Sp1_CIS_dn', 'ATG_Sp1_CIS_up',
                       'ATG_TAL_CIS_dn', 'ATG_TAL_CIS_up', 'ATG_TA_CIS_dn', 'ATG_TA_CIS_up', 'ATG_TCF_b_cat_CIS_dn',
                       'ATG_TCF_b_cat_CIS_up', 'ATG_TGFb_CIS_dn', 'ATG_TGFb_CIS_up', 'ATG_THRa1_TRANS_dn',
                       'ATG_THRa1_TRANS_up', 'ATG_VDRE_CIS_dn', 'ATG_VDRE_CIS_up', 'ATG_VDR_TRANS_dn',
                       'ATG_VDR_TRANS_up', 'ATG_XTT_Cytotoxicity_up', 'ATG_Xbp1_CIS_dn', 'ATG_Xbp1_CIS_up',
                       'ATG_p53_CIS_dn', 'ATG_p53_CIS_up', 'BSK_3C_Eselectin_down', 'BSK_3C_HLADR_down',
                       'BSK_3C_ICAM1_down', 'BSK_3C_IL8_down', 'BSK_3C_MCP1_down', 'BSK_3C_MIG_down',
                       'BSK_3C_Proliferation_down', 'BSK_3C_SRB_down', 'BSK_3C_Thrombomodulin_down',
                       'BSK_3C_Thrombomodulin_up', 'BSK_3C_TissueFactor_down', 'BSK_3C_TissueFactor_up',
                       'BSK_3C_VCAM1_down', 'BSK_3C_Vis_down', 'BSK_3C_uPAR_down', 'BSK_4H_Eotaxin3_down',
                       'BSK_4H_MCP1_down', 'BSK_4H_Pselectin_down', 'BSK_4H_Pselectin_up', 'BSK_4H_SRB_down',
                       'BSK_4H_VCAM1_down', 'BSK_4H_VEGFRII_down', 'BSK_4H_uPAR_down', 'BSK_4H_uPAR_up',
                       'BSK_BE3C_HLADR_down', 'BSK_BE3C_IL1a_down', 'BSK_BE3C_IP10_down', 'BSK_BE3C_MIG_down',
                       'BSK_BE3C_MMP1_down', 'BSK_BE3C_MMP1_up', 'BSK_BE3C_PAI1_down', 'BSK_BE3C_SRB_down',
                       'BSK_BE3C_TGFb1_down', 'BSK_BE3C_tPA_down', 'BSK_BE3C_uPAR_down', 'BSK_BE3C_uPAR_up',
                       'BSK_BE3C_uPA_down', 'BSK_CASM3C_HLADR_down', 'BSK_CASM3C_IL6_down', 'BSK_CASM3C_IL6_up',
                       'BSK_CASM3C_IL8_down', 'BSK_CASM3C_LDLR_down', 'BSK_CASM3C_LDLR_up', 'BSK_CASM3C_MCP1_down',
                       'BSK_CASM3C_MCP1_up', 'BSK_CASM3C_MCSF_down', 'BSK_CASM3C_MCSF_up', 'BSK_CASM3C_MIG_down',
                       'BSK_CASM3C_Proliferation_down', 'BSK_CASM3C_Proliferation_up', 'BSK_CASM3C_SAA_down',
                       'BSK_CASM3C_SAA_up', 'BSK_CASM3C_SRB_down', 'BSK_CASM3C_Thrombomodulin_down',
                       'BSK_CASM3C_Thrombomodulin_up', 'BSK_CASM3C_TissueFactor_down', 'BSK_CASM3C_VCAM1_down',
                       'BSK_CASM3C_VCAM1_up', 'BSK_CASM3C_uPAR_down', 'BSK_CASM3C_uPAR_up', 'BSK_KF3CT_ICAM1_down',
                       'BSK_KF3CT_IL1a_down', 'BSK_KF3CT_IP10_down', 'BSK_KF3CT_IP10_up', 'BSK_KF3CT_MCP1_down',
                       'BSK_KF3CT_MCP1_up', 'BSK_KF3CT_MMP9_down', 'BSK_KF3CT_SRB_down', 'BSK_KF3CT_TGFb1_down',
                       'BSK_KF3CT_TIMP2_down', 'BSK_KF3CT_uPA_down', 'BSK_LPS_CD40_down', 'BSK_LPS_Eselectin_down',
                       'BSK_LPS_Eselectin_up', 'BSK_LPS_IL1a_down', 'BSK_LPS_IL1a_up', 'BSK_LPS_IL8_down',
                       'BSK_LPS_IL8_up', 'BSK_LPS_MCP1_down', 'BSK_LPS_MCSF_down', 'BSK_LPS_PGE2_down',
                       'BSK_LPS_PGE2_up', 'BSK_LPS_SRB_down', 'BSK_LPS_TNFa_down', 'BSK_LPS_TNFa_up',
                       'BSK_LPS_TissueFactor_down', 'BSK_LPS_TissueFactor_up', 'BSK_LPS_VCAM1_down',
                       'BSK_SAg_CD38_down', 'BSK_SAg_CD40_down', 'BSK_SAg_CD69_down', 'BSK_SAg_Eselectin_down',
                       'BSK_SAg_Eselectin_up', 'BSK_SAg_IL8_down', 'BSK_SAg_IL8_up', 'BSK_SAg_MCP1_down',
                       'BSK_SAg_MIG_down', 'BSK_SAg_PBMCCytotoxicity_down', 'BSK_SAg_PBMCCytotoxicity_up',
                       'BSK_SAg_Proliferation_down', 'BSK_SAg_SRB_down', 'BSK_hDFCGF_CollagenIII_down',
                       'BSK_hDFCGF_EGFR_down', 'BSK_hDFCGF_EGFR_up', 'BSK_hDFCGF_IL8_down', 'BSK_hDFCGF_IP10_down',
                       'BSK_hDFCGF_MCSF_down', 'BSK_hDFCGF_MIG_down', 'BSK_hDFCGF_MMP1_down', 'BSK_hDFCGF_MMP1_up',
                       'BSK_hDFCGF_PAI1_down', 'BSK_hDFCGF_Proliferation_down', 'BSK_hDFCGF_SRB_down',
                       'BSK_hDFCGF_TIMP1_down', 'BSK_hDFCGF_VCAM1_down', 'CEETOX_H295R_11DCORT_dn',
                       'CEETOX_H295R_ANDR_dn', 'CEETOX_H295R_CORTISOL_dn', 'CEETOX_H295R_DOC_dn', 'CEETOX_H295R_DOC_up',
                       'CEETOX_H295R_ESTRADIOL_dn', 'CEETOX_H295R_ESTRADIOL_up', 'CEETOX_H295R_ESTRONE_dn',
                       'CEETOX_H295R_ESTRONE_up', 'CEETOX_H295R_OHPREG_up', 'CEETOX_H295R_OHPROG_dn',
                       'CEETOX_H295R_OHPROG_up', 'CEETOX_H295R_PROG_up', 'CEETOX_H295R_TESTO_dn', 'CLD_ABCB1_48hr',
                       'CLD_ABCG2_48hr', 'CLD_CYP1A1_24hr', 'CLD_CYP1A1_48hr', 'CLD_CYP1A1_6hr', 'CLD_CYP1A2_24hr',
                       'CLD_CYP1A2_48hr', 'CLD_CYP1A2_6hr', 'CLD_CYP2B6_24hr', 'CLD_CYP2B6_48hr', 'CLD_CYP2B6_6hr',
                       'CLD_CYP3A4_24hr', 'CLD_CYP3A4_48hr', 'CLD_CYP3A4_6hr', 'CLD_GSTA2_48hr', 'CLD_SULT2A_24hr',
                       'CLD_SULT2A_48hr', 'CLD_UGT1A1_24hr', 'CLD_UGT1A1_48hr', 'NCCT_HEK293T_CellTiterGLO',
                       'NCCT_QuantiLum_inhib_2_dn', 'NCCT_QuantiLum_inhib_dn', 'NCCT_TPO_AUR_dn', 'NCCT_TPO_GUA_dn',
                       'NHEERL_ZF_144hpf_TERATOSCORE_up', 'NVS_ADME_hCYP19A1', 'NVS_ADME_hCYP1A1', 'NVS_ADME_hCYP1A2',
                       'NVS_ADME_hCYP2A6', 'NVS_ADME_hCYP2B6', 'NVS_ADME_hCYP2C19', 'NVS_ADME_hCYP2C9',
                       'NVS_ADME_hCYP2D6', 'NVS_ADME_hCYP3A4', 'NVS_ADME_hCYP4F12', 'NVS_ADME_rCYP2C12',
                       'NVS_ENZ_hAChE', 'NVS_ENZ_hAMPKa1', 'NVS_ENZ_hAurA', 'NVS_ENZ_hBACE', 'NVS_ENZ_hCASP5',
                       'NVS_ENZ_hCK1D', 'NVS_ENZ_hDUSP3', 'NVS_ENZ_hES', 'NVS_ENZ_hElastase', 'NVS_ENZ_hFGFR1',
                       'NVS_ENZ_hGSK3b', 'NVS_ENZ_hMMP1', 'NVS_ENZ_hMMP13', 'NVS_ENZ_hMMP2', 'NVS_ENZ_hMMP3',
                       'NVS_ENZ_hMMP7', 'NVS_ENZ_hMMP9', 'NVS_ENZ_hPDE10', 'NVS_ENZ_hPDE4A1', 'NVS_ENZ_hPDE5',
                       'NVS_ENZ_hPI3Ka', 'NVS_ENZ_hPTEN', 'NVS_ENZ_hPTPN11', 'NVS_ENZ_hPTPN12', 'NVS_ENZ_hPTPN13',
                       'NVS_ENZ_hPTPN9', 'NVS_ENZ_hPTPRC', 'NVS_ENZ_hSIRT1', 'NVS_ENZ_hSIRT2', 'NVS_ENZ_hTrkA',
                       'NVS_ENZ_hVEGFR2', 'NVS_ENZ_oCOX1', 'NVS_ENZ_oCOX2', 'NVS_ENZ_rAChE', 'NVS_ENZ_rCNOS',
                       'NVS_ENZ_rMAOAC', 'NVS_ENZ_rMAOAP', 'NVS_ENZ_rMAOBC', 'NVS_ENZ_rMAOBP', 'NVS_ENZ_rabI2C',
                       'NVS_GPCR_bAdoR_NonSelective', 'NVS_GPCR_bDR_NonSelective', 'NVS_GPCR_g5HT4', 'NVS_GPCR_gH2',
                       'NVS_GPCR_gLTB4', 'NVS_GPCR_gLTD4', 'NVS_GPCR_gMPeripheral_NonSelective', 'NVS_GPCR_gOpiateK',
                       'NVS_GPCR_h5HT2A', 'NVS_GPCR_h5HT5A', 'NVS_GPCR_h5HT6', 'NVS_GPCR_h5HT7', 'NVS_GPCR_hAT1',
                       'NVS_GPCR_hAdoRA1', 'NVS_GPCR_hAdoRA2a', 'NVS_GPCR_hAdra2A', 'NVS_GPCR_hAdra2C',
                       'NVS_GPCR_hAdrb1', 'NVS_GPCR_hAdrb2', 'NVS_GPCR_hAdrb3', 'NVS_GPCR_hDRD1', 'NVS_GPCR_hDRD2s',
                       'NVS_GPCR_hDRD4.4', 'NVS_GPCR_hH1', 'NVS_GPCR_hLTB4_BLT1', 'NVS_GPCR_hM1', 'NVS_GPCR_hM2',
                       'NVS_GPCR_hM3', 'NVS_GPCR_hM4', 'NVS_GPCR_hNK2', 'NVS_GPCR_hOpiate_D1', 'NVS_GPCR_hOpiate_mu',
                       'NVS_GPCR_hTXA2', 'NVS_GPCR_p5HT2C', 'NVS_GPCR_r5HT1_NonSelective', 'NVS_GPCR_r5HT_NonSelective',
                       'NVS_GPCR_rAdra1B', 'NVS_GPCR_rAdra1_NonSelective', 'NVS_GPCR_rAdra2_NonSelective',
                       'NVS_GPCR_rAdrb_NonSelective', 'NVS_GPCR_rNK1', 'NVS_GPCR_rNK3', 'NVS_GPCR_rOpiate_NonSelective',
                       'NVS_GPCR_rOpiate_NonSelectiveNa', 'NVS_GPCR_rSST', 'NVS_GPCR_rTRH', 'NVS_GPCR_rV1',
                       'NVS_GPCR_rabPAF', 'NVS_GPCR_rmAdra2B', 'NVS_IC_hKhERGCh', 'NVS_IC_rCaBTZCHL',
                       'NVS_IC_rCaDHPRCh_L', 'NVS_IC_rNaCh_site2', 'NVS_LGIC_bGABARa1', 'NVS_LGIC_h5HT3',
                       'NVS_LGIC_hNNR_NBungSens', 'NVS_LGIC_rGABAR_NonSelective',
                       'NVS_LGIC_rNNR_BungSens', 'NVS_MP_hPBR', 'NVS_MP_rPBR', 'NVS_NR_bER', 'NVS_NR_bPR', 'NVS_NR_cAR',
                       'NVS_NR_hAR', 'NVS_NR_hCAR_Antagonist', 'NVS_NR_hER', 'NVS_NR_hFXR_Agonist',
                       'NVS_NR_hFXR_Antagonist', 'NVS_NR_hGR', 'NVS_NR_hPPARa', 'NVS_NR_hPPARg', 'NVS_NR_hPR',
                       'NVS_NR_hPXR', 'NVS_NR_hRAR_Antagonist', 'NVS_NR_hRARa_Agonist', 'NVS_NR_hTRa_Antagonist',
                       'NVS_NR_mERa', 'NVS_NR_rAR', 'NVS_NR_rMR', 'NVS_OR_gSIGMA_NonSelective', 'NVS_TR_gDAT',
                       'NVS_TR_hAdoT', 'NVS_TR_hDAT', 'NVS_TR_hNET', 'NVS_TR_hSERT', 'NVS_TR_rNET', 'NVS_TR_rSERT',
                       'NVS_TR_rVMAT2', 'OT_AR_ARELUC_AG_1440', 'OT_AR_ARSRC1_0480', 'OT_AR_ARSRC1_0960',
                       'OT_ER_ERaERa_0480', 'OT_ER_ERaERa_1440', 'OT_ER_ERaERb_0480', 'OT_ER_ERaERb_1440',
                       'OT_ER_ERbERb_0480', 'OT_ER_ERbERb_1440', 'OT_ERa_EREGFP_0120', 'OT_ERa_EREGFP_0480',
                       'OT_FXR_FXRSRC1_0480', 'OT_FXR_FXRSRC1_1440', 'OT_NURR1_NURR1RXRa_0480',
                       'OT_NURR1_NURR1RXRa_1440', 'TOX21_ARE_BLA_Agonist_ch1', 'TOX21_ARE_BLA_Agonist_ch2',
                       'TOX21_ARE_BLA_agonist_ratio', 'TOX21_ARE_BLA_agonist_viability', 'TOX21_AR_BLA_Agonist_ch1',
                       'TOX21_AR_BLA_Agonist_ch2', 'TOX21_AR_BLA_Agonist_ratio', 'TOX21_AR_BLA_Antagonist_ch1',
                       'TOX21_AR_BLA_Antagonist_ch2', 'TOX21_AR_BLA_Antagonist_ratio',
                       'TOX21_AR_BLA_Antagonist_viability', 'TOX21_AR_LUC_MDAKB2_Agonist',
                       'TOX21_AR_LUC_MDAKB2_Antagonist', 'TOX21_AR_LUC_MDAKB2_Antagonist2', 'TOX21_AhR_LUC_Agonist',
                       'TOX21_Aromatase_Inhibition', 'TOX21_AutoFluor_HEK293_Cell_blue',
                       'TOX21_AutoFluor_HEK293_Media_blue', 'TOX21_AutoFluor_HEPG2_Cell_blue',
                       'TOX21_AutoFluor_HEPG2_Cell_green', 'TOX21_AutoFluor_HEPG2_Media_blue',
                       'TOX21_AutoFluor_HEPG2_Media_green', 'TOX21_ELG1_LUC_Agonist', 'TOX21_ERa_BLA_Agonist_ch1',
                       'TOX21_ERa_BLA_Agonist_ch2', 'TOX21_ERa_BLA_Agonist_ratio', 'TOX21_ERa_BLA_Antagonist_ch1',
                       'TOX21_ERa_BLA_Antagonist_ch2', 'TOX21_ERa_BLA_Antagonist_ratio',
                       'TOX21_ERa_BLA_Antagonist_viability', 'TOX21_ERa_LUC_BG1_Agonist',
                       'TOX21_ERa_LUC_BG1_Antagonist', 'TOX21_ESRE_BLA_ch1', 'TOX21_ESRE_BLA_ch2',
                       'TOX21_ESRE_BLA_ratio', 'TOX21_ESRE_BLA_viability',
                       'TOX21_FXR_BLA_Antagonist_ch1', 'TOX21_FXR_BLA_Antagonist_ch2', 'TOX21_FXR_BLA_agonist_ch2',
                       'TOX21_FXR_BLA_agonist_ratio', 'TOX21_FXR_BLA_antagonist_ratio',
                       'TOX21_FXR_BLA_antagonist_viability', 'TOX21_GR_BLA_Agonist_ch1', 'TOX21_GR_BLA_Agonist_ch2',
                       'TOX21_GR_BLA_Agonist_ratio', 'TOX21_GR_BLA_Antagonist_ch2', 'TOX21_GR_BLA_Antagonist_ratio',
                       'TOX21_GR_BLA_Antagonist_viability', 'TOX21_HSE_BLA_agonist_ch1', 'TOX21_HSE_BLA_agonist_ch2',
                       'TOX21_HSE_BLA_agonist_ratio', 'TOX21_HSE_BLA_agonist_viability', 'TOX21_MMP_ratio_down',
                       'TOX21_MMP_ratio_up', 'TOX21_MMP_viability', 'TOX21_NFkB_BLA_agonist_ch1',
                       'TOX21_NFkB_BLA_agonist_ch2', 'TOX21_NFkB_BLA_agonist_ratio', 'TOX21_NFkB_BLA_agonist_viability',
                       'TOX21_PPARd_BLA_Agonist_viability', 'TOX21_PPARd_BLA_Antagonist_ch1',
                       'TOX21_PPARd_BLA_agonist_ch1', 'TOX21_PPARd_BLA_agonist_ch2', 'TOX21_PPARd_BLA_agonist_ratio',
                       'TOX21_PPARd_BLA_antagonist_ratio', 'TOX21_PPARd_BLA_antagonist_viability',
                       'TOX21_PPARg_BLA_Agonist_ch1', 'TOX21_PPARg_BLA_Agonist_ch2', 'TOX21_PPARg_BLA_Agonist_ratio',
                       'TOX21_PPARg_BLA_Antagonist_ch1', 'TOX21_PPARg_BLA_antagonist_ratio',
                       'TOX21_PPARg_BLA_antagonist_viability',
                       'TOX21_TR_LUC_GH3_Agonist', 'TOX21_TR_LUC_GH3_Antagonist', 'TOX21_VDR_BLA_Agonist_viability',
                       'TOX21_VDR_BLA_Antagonist_ch1', 'TOX21_VDR_BLA_agonist_ch2', 'TOX21_VDR_BLA_agonist_ratio',
                       'TOX21_VDR_BLA_antagonist_ratio', 'TOX21_VDR_BLA_antagonist_viability', 'TOX21_p53_BLA_p1_ch1',
                       'TOX21_p53_BLA_p1_ch2', 'TOX21_p53_BLA_p1_ratio', 'TOX21_p53_BLA_p1_viability',
                       'TOX21_p53_BLA_p2_ch1', 'TOX21_p53_BLA_p2_ch2', 'TOX21_p53_BLA_p2_ratio',
                       'TOX21_p53_BLA_p2_viability', 'TOX21_p53_BLA_p3_ch1', 'TOX21_p53_BLA_p3_ch2',
                       'TOX21_p53_BLA_p3_ratio', 'TOX21_p53_BLA_p3_viability',
                       'TOX21_p53_BLA_p4_ch1', 'TOX21_p53_BLA_p4_ch2', 'TOX21_p53_BLA_p4_ratio',
                       'TOX21_p53_BLA_p4_viability', 'TOX21_p53_BLA_p5_ch1', 'TOX21_p53_BLA_p5_ch2',
                       'TOX21_p53_BLA_p5_ratio', 'TOX21_p53_BLA_p5_viability', 'Tanguay_ZF_120hpf_AXIS_up',
                       'Tanguay_ZF_120hpf_ActivityScore', 'Tanguay_ZF_120hpf_BRAI_up', 'Tanguay_ZF_120hpf_CFIN_up',
                       'Tanguay_ZF_120hpf_CIRC_up', 'Tanguay_ZF_120hpf_EYE_up', 'Tanguay_ZF_120hpf_JAW_up',
                       'Tanguay_ZF_120hpf_MORT_up', 'Tanguay_ZF_120hpf_OTIC_up', 'Tanguay_ZF_120hpf_PE_up',
                       'Tanguay_ZF_120hpf_PFIN_up', 'Tanguay_ZF_120hpf_PIG_up', 'Tanguay_ZF_120hpf_SNOU_up',
                       'Tanguay_ZF_120hpf_SOMI_up', 'Tanguay_ZF_120hpf_SWIM_up', 'Tanguay_ZF_120hpf_TRUN_up',
                       'Tanguay_ZF_120hpf_TR_up', 'Tanguay_ZF_120hpf_YSE_up'],
                      'classification', 'toxcast', ['toxcast_data.csv'], 'random', 'ROC-AUC'),
    'SIDER': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/sider.zip',
                    'eda68515eaddac9038e6302ce69966ef',
                    'smiles',
                    ['Hepatobiliary disorders', 'Metabolism and nutrition disorders', 'Product issues', 'Eye disorders',
                     'Investigations', 'Musculoskeletal and connective tissue disorders', 'Gastrointestinal disorders',
                     'Social circumstances', 'Immune system disorders', 'Reproductive system and breast disorders',
                     'Neoplasms benign, malignant and unspecified (incl cysts and polyps)',
                     'General disorders and administration site conditions', 'Endocrine disorders',
                     'Surgical and medical procedures', 'Vascular disorders', 'Blood and lymphatic system disorders',
                     'Skin and subcutaneous tissue disorders', 'Congenital, familial and genetic disorders',
                     'Infections and infestations', 'Respiratory, thoracic and mediastinal disorders',
                     'Psychiatric disorders', 'Renal and urinary disorders',
                     'Pregnancy, puerperium and perinatal conditions', 'Ear and labyrinth disorders',
                     'Cardiac disorders', 'Nervous system disorders', 'Injury, poisoning and procedural complications'],
                    'classification', 'sider', ['sider.csv'], 'random', 'ROC-AUC'),
    'ClinTox': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/clintox.zip',
                      '766001b0d3677a62b498fdcfe2e76ba3',
                      'smiles',
                      ['FDA_APPROVED', 'CT_TOX'],
                      'classification', 'clintox', ['clintox.csv'], 'random', 'ROC-AUC'),
}


# 'QM7b': Config('https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/qm7b.zip', #                '4094d209daae761f579831f36d52e3ec', #                'smiles', #                [], 'regression', 'qm7b', ['qm7b.mat'], 'random', 'MAE'), # This is index for SDF file, not smiles # TODO: add PDBbind later, its too large, 1.91GB # 'PDBbind': Config('http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/pdbbind_v2015.tar.gz', #                   '', '', []),