Metabolism:
  CYP_Inhibition:
    dir_ihnib: &dir_cyp_inhib "s3://datasets-ressources/PADMET_Panel/Metabolism/CYP_Inhibition/"
    CYP1A2:
      - filename: "admetsar_CYP1A2.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Labels"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Labels"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "ADMETSAR2.0 - ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

      - filename: "CHEMBL1741322_CYP1A2.csv"
        dir: *dir_cyp_inhib
        task: "reg"
        smiles_col: "Smiles"
        unit: "nM"
        type:
        target_cols: ["Standard Value", "pChEMBL Value"]
        short_cols:
          CID: "Molecule ChEMBL ID"
#          Activity_ori: "Standard Value"
          ACTIVITY: "pChEMBL Value"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 5
          type: 'LO'
        ref: "CHEMBL1741322"

      - filename: "vnn_CYP1A2.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "VNN - 10.3389/fphar.2017.00889"

    CYP2C9:
      - filename: "cyclica_CYP450.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col:
        unit:
        type:
        target_cols: ["Class"]
        short_cols:
          Name: "Compound"
          CLASS: "Class"
        open_kwargs:
          sheet_name: "2C9 Inhibitors"
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "P+": 1
            "P-": 0
        ref: "Cyclica"

      - filename: "vnn_CYP2C9.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "VNN - 10.3389/fphar.2017.00889"

      - filename: "admetsar_CYP2C9.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["Labels"]
        short_cols:
          SMILES: "SMILES"
          CLASS: "Labels"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

      - filename: "vnn_CYP2C9.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "VNN - 10.3389/fphar.2017.00889"

    CYP2C19:
      - filename: "vnn_CYP2C19.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "VNN - 10.3389/fphar.2017.00889"

    CYP2D6:
      - filename: "admetsar_CYP2D6.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "SMILES"
        unit:
        target_cols: ["Labels"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Labels"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

      - filename: "CHEMBL1741321_CYP2D6.csv"
        dir: *dir_cyp_inhib
        task: "reg"
        smiles_col: "Smiles"
        unit: "nM"
        type:
        target_cols: ["Standard Value", "pChEMBL Value"]
        short_cols:
          CID: "Molecule ChEMBL ID"
#          Activity_ori: "Standard Value"
          ACTIVITY: "pChEMBL Value"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 5
          type: 'LO'
        ref: "CHEMBL1741321"

      - filename: "vnn_CYP2D6.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "10.3389/fphar.2017.00889"

    CYP3A4:
      - filename: "cyclica_CYP450.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col:
        unit:
        type:
        target_cols: ["Class"]
        short_cols:
          Name: "Compound"
          CLASS: "Class"
        open_kwargs:
          sheet_name: "3A4 Inhibitors"
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "P+": 1
            "P-": 0
        ref: "Cyclica"

      - filename: "admetsar_CYP3A4.txt"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["Labels"]
        short_cols:
          CID: "PubChem ID"
          SMILES: "SMILES"
          CLASS: "Labels"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

      - filename: "vnn_CYP3A4.csv"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col: "Smiles"
        unit:
        type:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        ref: "VNN - 10.3389/fphar.2017.00889"

      - filename: "CHEMBL1741324_CYP3A4.csv"
        dir: *dir_cyp_inhib
        task: "both"
        smiles_col: "Smiles"
        unit: "nM"
        type:
        target_cols: ["Standard Value", "pChEMBL Value"]
        short_cols:
          CID: "Molecule ChEMBL ID"
#          Activity_ori: "Standard Value"
          ACTIVITY: "pChEMBL Value"
          CLASS: "Comment"
#          unit: "Standard Units"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          reg:
            value: 5
            type: 'LO'
          clf:
            value: 0
            type:
        unified_label:
          "CLASS":
            "inconclusive": null
            "Active": 1
            "inactive": 0
        ref: "CHEMBL1741324"

    CYP2D9:
      - filename: "cyclica_CYP450.xls"
        dir: *dir_cyp_inhib
        task: "clf"
        smiles_col:
        unit:
        type:
        target_cols: ["Class"]
        short_cols:
          Name: "Compound"
          CLASS: "Class"
        open_kwargs:
          sheet_name: "2D9 Inhibitors"
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "P+": 1
            "P-": 0
        ref: "Cyclica"

  CYP_Substrate:
    dir_ihnib: &dir_cyp_subs "s3://datasets-ressources/PADMET_Panel/Metabolism/CYP_Substrate/"

    CYP2C9:
      - filename: "cyclica_CYP450.xls"
        dir: *dir_cyp_subs
        task: "clf"
        smiles_col:
        unit:
        type:
        target_cols: ["Class"]
        short_cols:
          Name: "Compound"
          CLASS: "Class"
        open_kwargs:
          sheet_name: "2C9 Substrates"
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "P+": 1
            "P-": 0
        ref: "Cyclica"

      - filename: "admetsar_CYP2C9.xls"
        dir: *dir_cyp_subs
        task: "clf"
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["Labels"]
        short_cols:
          SMILES: "SMILES"
          CLASS: "Endpoints"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "substrate": 1
            "non-substrate": 0
        ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

    CYP2D6:
      - filename: "admetsar_CYP2D6.xls"
        dir: *dir_cyp_subs
        task: "clf"
        smiles_col: "SMILES"
        unit:
        target_cols: ["Labels"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "End Points"
        open_kwargs: {}
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "substrate": 1
            "non_substrate": 0
        ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

    CYP2D9:
      - filename: "cyclica_CYP450.xls"
        dir: *dir_cyp_subs
        task: "clf"
        smiles_col:
        unit:
        type:
        target_cols: ["Class"]
        short_cols:
          Name: "Compound"
          CLASS: "Class"
        open_kwargs:
          sheet_name: "2D9 Substrates"
        opt_kwargs:
          value: 0
          type:
        unified_label:
          CLASS:
            "P+": 1
            "P-": 0
        ref: "Cyclica"

    CYP3A4:
    - filename: "cyclica_CYP450.xls"
      dir: *dir_cyp_subs
      task: "clf"
      smiles_col:
      unit:
      type:
      target_cols: ["Class"]
      short_cols:
        Name: "Compound"
        CLASS: "Class"
      open_kwargs:
        sheet_name: "3A4 Substrates"
      opt_kwargs:
        value: 0
        type:
      unified_label:
        CLASS:
          "P+": 1
          "P-": 0
      ref: "Cyclica"

    - filename: "admetsar_CYP3A4.xls"
      dir: *dir_cyp_subs
      task: "clf"
      smiles_col: "SMILES"
      unit:
      type:
      target_cols: ["Labels"]
      short_cols:
        SMILES: "SMILES"
        CLASS: "End points"
      open_kwargs: {}
      opt_kwargs:
        value: 0
        type:
      unified_label:
        CLASS:
          "substrate": 1
          "non_substrate": 0
      ref: "ADMETSAR2.0 - 10.1093/bioinformatics/bty707"

  LiverMicrosomalStability: # microsomal_stability
    dir_CL: &dir_CL "s3://datasets-ressources/PADMET_Panel/Metabolism/LiverMicrosomalStability/Clearance"
    dir_half: &dir_half "s3://datasets-ressources/PADMET_Panel/Metabolism/LiverMicrosomalStability/HalfTime"


    HepaticLiverMicrosomal:
      - filename: "vnn_Hepatic_Liver_Microsomal.csv"
        dir: "s3://datasets-ressources/PADMET_Panel/Metabolism/LiverMicrosomalStability/"
        task: "clf"
        smiles_col: "Smiles"
        unit:
        target_cols: ["Property"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "Property"
        open_kwargs: {}
        opt_kwargs:
          value: 1
          type:
        ref: "10.3389/fphar.2017.00889"

    HumanClearance:
      - filename: "ijms-19-01040-s001_human_clearance.sdf"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        note: "log scale is recommanded"
        target_cols: ["PUBLISHED_VALUE"]
        preprocess_op: ["log", "negative"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "10.3389/fphar.2017.00889"
        size: 2546

      - filename: "AID_444052_datatable.csv"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        target_cols: ["PUBLISHED_VALUE"]
        preprocess_op: ["log", "negative"]
        short_cols:
          CID: "PUBCHEM_CID"
          ACTIVITY: "CL standard value"
          unit: "unit"
        open_kwargs: {}
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "AID_444052"

      - filename: "CHEMBL3865206.csv"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        target_cols: ["Activity"]
        preprocess_op: ["log", "negative"]
        note: "Standard Relation contrains interval relationd"
        short_cols:
#          CID: "Molecule ChEMBL ID"
          SMILES: "Smiles"
          ACTIVITY: "Standard Value"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "CHEMBL3865206"

      - filename: "CHEMBL3301370.csv"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        target_cols: ["Activity"]
        note: "Standard Relation contrains interval relationd"
        short_cols:
#          CID: "Molecule ChEMBL ID"
          SMILES: "Smiles"
          ACTIVITY: "Standard Value"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "CHEMBL3301370"

    RatClearance:
      - filename: "ijms-19-01040-s001_rat_clearance.sdf"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "rat"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "10.3389/fphar.2017.00889"
        size: 1244

    MouseClearance:
      - filename: "ijms-19-01040-s001_mouse_clearance.sdf"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 3.4
          type: "LO"
        ref: "10.3389/fphar.2017.00889"

      - filename: "CHEMBL1862765.csv"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        target_cols: ["Standard Value"]
        note: "Standard Relation contrains interval relationd"
        short_cols:
          SMILES: "Smiles"
          ACTIVITY: "Standard Value"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 30
          type: "LO"
        ref: "CHEMBL1862765"

      - filename: "clean_mice_CL_1uM.csv"
        dir: *dir_CL
        task: "reg"
        unit: "mL.min-1.g-1"
        type: "human"
        target_cols: ["Standard Value"]
        note: "Standard Relation contrains interval relationd"
        short_cols:
#          ID: "Molecule ChEMBL ID"
          SMILES: "Smiles"
          ACTIVITY: "Standard Value"
          ref: "Assay Tissue ChEMBL ID"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 30
          type: "LO"

    RatHalfTime:
      - filename: "ijms-19-01040-s001_rat_half_time.sdf"
        dir: *dir_half
        task: "reg"
        type: "rat"
        unit: "min"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        ref: "10.3389/fphar.2017.00889"
        size: 2127

    HumanHalfTime:
      - filename: "ijms-19-01040-s001_human_half_time.sdf"
        dir: *dir_half
        task: "reg"
        type: "human"
        unit: "hr"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        ref: "10.3389/fphar.2017.00889"

      - filename: "CHEMBL3882749.csv"
        dir: *dir_half
        task: "reg"
        unit: "hr"
        type: "human"
        target_cols: ["Standard Value"]
        short_cols:
#          ID: "Molecule ChEMBL ID"
          SMILES: "Smiles"
          ACTIVITY: "Standard Value"
#          unit: "Standard Units"
        open_kwargs:
          sep: ";"
        opt_kwargs:
          value: 1
          type: 'HI'
        ref: "CHEMBL3882749"

    MouseHalfTime:
      - filename: "ijms-19-01040-s001_mouse_half_time.sdf"
        dir: *dir_half
        task: "reg"
        type: "mouse"
        unit: "hr"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 1
          type: 'HI'
        ref: "10.3389/fphar.2017.00889"
        size: 808

  PlasmaMicrosomalStability:
    dir_half: &dir_pms "s3://datasets-ressources/PADMET_Panel/Metabolism/PlasmaMicrosomalStability/HalfTime"
    HumanHalfTime:
      - filename: "ijms-19-01040-s001_human_half_time.sdf"
        dir: *dir_pms
        task: "reg"
        type: "t1/2"
        unit: "hr"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 1
          type: 'HI'
        ref: "10.3389/fphar.2017.00889"
        size: 561

    RatHalfTime:
      - filename: "ijms-19-01040-s001_rat_half_time.sdf"
        dir: *dir_pms
        task: "reg"
        type: "t1/2"
        unit: "hr"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 1
          type: 'HI'
        ref: "10.3389/fphar.2017.00889"
        size: 277

    MouseHalfTime:
      - filename: "ijms-19-01040-s001_mouse_half_time.sdf"
        dir: *dir_pms
        task: "reg"
        type: "t1/2"
        unit: "hr"
        target_cols: ["PUBLISHED_VALUE"]
        short_cols:
          CID: "CMPD_CHEMBLID"
          ACTIVITY: "PUBLISHED_VALUE"
          unit: "PUBLISHED_UNITS"
        open_kwargs: {}
        opt_kwargs:
          value: 1
          type: 'HI'
        ref: "10.3389/fphar.2017.00889"
        size: 62

  PregnaneXReceptor:
    dir_human: &dir_pxr_human "s3://datasets-ressources/PADMET_Panel/Metabolism/PregnaneXReceptor/Human"
    dir_rat: &dir_pxr_rat "s3://datasets-ressources/PADMET_Panel/Metabolism/PregnaneXReceptor/Rat"

    HumanPXR:
      - filename: "excapedb_NR1I2_PXR.csv"
        dir: *dir_pxr_human
        task: "both"
        smiles_col: "SMILES"
        unit:
        target_cols: ["pXC50"]
        short_cols:
          SMILES: "SMILES"
          ACTIVITY: "pXC50"
          CLASS: "Activity_Flag"
          ref: "Original_Assay_ID"
        unified_label:
          CLASS:
            "A": 1
            "N": 0
        open_kwargs: {}
        opt_kwargs:
          value: 5
          type: "LO"

      - filename: "cyclica_PXR.xlsx"
        dir: *dir_pxr_human
        task: "clf"
        smiles_col:
        target_cols: ["hPXR"]
        short_cols:
          CID: "CID"
          CLASS: "hPXR"
        open_kwargs: {}
        unified_label:
          CLASS:
            "1": 1
            "2": 0
        opt_kwargs:
          value: 0
          type:
        ref: "10.1088/2632-2153/ab891b"

    RatPXR:
      - filename: "cyclica_PXR.xlsx"
        dir: *dir_pxr_rat
        task: "clf"
        smiles_col:
        unit:
        target_cols: ["rPXR"]
        short_cols:
          CID: "CID"
          CLASS: "rPXR"
        open_kwargs: {}
        unified_label:
          CLASS:
            "1": 1
            "2": 0
        opt_kwargs:
          value: 0
          type:
        ref: "10.1088/2632-2153/ab891b"

  Transporters:
    dir: &dir_tr "s3://datasets-ressources/PADMET_Panel/Metabolism/Transporters/"

    OCT2:
      - filename: "admetsar_OCT2.xls"
        task: "clf"
        dir: *dir_tr
        smiles_col: "Smiles"
        unit:
        target_cols: ["End points"]
        short_cols:
          SMILES: "Smiles"
          CLASS: "End points"
        open_kwargs: {}
        ref: "10.1093/bioinformatics/bty707"
        unified_label:
          CLASS:
            "Y": 1
            "N": 0
        opt_kwargs:
          value: 0
          type:

    ABCC1:
      - filename: "ABCC1.csv"
        task: "both"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["pXC50"]
        short_cols:
#          ID: "Original_Entry_ID"
          SMILES: "SMILES"
          ACTIVITY: "pXC50"
          CLASS: "Activity_Flag"
        open_kwargs: {}
        ref: "ExCAPE DB"
        unified_label:
          CLASS:
            "A": 1
            "N": 0
        opt_kwargs:
          value: 0
          type:

    OATP1B1:
      - filename: "OATP1B1.csv"
        task: "reg"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["SD %"]
        short_cols:
          Name: "Compound"
          ACTIVITY: "SD %"
        open_kwargs: {}
        ref: "ExCAPE DB"
        opt_kwargs:
          value: 0
          type:

    OATP1B3:
      - filename: "OATP1B3.csv"
        task: "reg"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["SD %"]
        short_cols:
          Name: "Compound"
          ACTIVITY: "SD %"
        open_kwargs: {}
        ref: "ExCAPE DB"
        opt_kwargs:
          value: 0
          type:

    OATP2B1:
      - filename: "OATP2B1.csv"
        task: "reg"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["SD %"]
        short_cols:
          Name: "Compound"
          ACTIVITY: "SD %"
        open_kwargs: {}
        ref: "ExCAPE DB"
        opt_kwargs:
          value: 0
          type:

    SLC10A2:
      - filename: "SLC10A2.csv"
        task: "both"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["pXC50"]
        short_cols:
#          ID: "Original_Entry_ID"
          SMILES: "SMILES"
          ACTIVITY: "pXC50"
          CLASS: "Activity_Flag"
        open_kwargs: {}
        ref: "ExCAPE DB"
        unified_label:
          CLASS:
            "A": 1
            "N": 0
        opt_kwargs:
          value: 0
          type:

    SLC29A1:
      - filename: "SLC29A1.csv"
        task: "both"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["pXC50"]
        short_cols:
#          ID: "Original_Entry_ID"
          SMILES: "SMILES"
          ACTIVITY: "pXC50"
          CLASS: "Activity_Flag"
        open_kwargs: {}
        ref: "ExCAPE DB"
        unified_label:
          CLASS:
            "A": 1
            "N": 0
        opt_kwargs:
          value: 0
          type:

    SLCO1B1:
      - filename: "SLCO1B1.csv"
        task: "both"
        dir: *dir_tr
        smiles_col: "SMILES"
        unit:
        type:
        target_cols: ["pXC50"]
        short_cols:
#          ID: "Original_Entry_ID"
          SMILES: "SMILES"
          ACTIVITY: "pXC50"
          CLASS: "Activity_Flag"
        open_kwargs: {}
        ref: "ExCAPE DB"
        unified_label:
          CLASS:
            "A": 1
            "N": 0
        opt_kwargs:
          value: 0
          type: