diff --git a/admet_ai/resources/data/admet.csv b/admet_ai/resources/data/admet.csv index 5f3ddbf..cb6a108 100644 --- a/admet_ai/resources/data/admet.csv +++ b/admet_ai/resources/data/admet.csv @@ -1,50 +1,50 @@ -category,id,name,size,task_type,units,species,tdc_rank,AUPRC,AUROC,R^2,MAE,url -Physicochemical,molecular_weight,Molecular Weight,,regression,Dalton,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors.html#rdkit.Chem.Descriptors.MolWt -Physicochemical,logP,LogP,,regression,log-ratio,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html#rdkit.Chem.Crippen.MolLogP -Physicochemical,hydrogen_bond_acceptors,Hydrogen Bond Acceptors,,regression,#,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumHBA -Physicochemical,hydrogen_bond_donors,Hydrogen Bond Donors,,regression,#,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumHBD -Physicochemical,Lipinski,Lipinski Rule of 5,,regression,# of 4,-,,,,,,https://en.wikipedia.org/wiki/Lipinski%27s_rule_of_five#Components_of_the_rule -Physicochemical,QED,Quantitative Estimate of Druglikeness (QED),,regression,-,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.QED.html#rdkit.Chem.QED.qed -Physicochemical,stereo_centers,Stereo Centers,,regression,#,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumAtomStereoCenters -Physicochemical,tpsa,Topological Polar Surface Area (TPSA),,regression,Å^2,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcTPSA -Absorption,HIA_Hou,Human Intestinal Absorption,578,classification,-,human,2,0.996606708,0.980679753,,,https://tdcommons.ai/single_pred_tasks/adme/#hia-human-intestinal-absorption-hou-et-al -Absorption,Bioavailability_Ma,Oral Bioavailability,640,classification,-,human,5,0.898285256,0.783118134,,,https://tdcommons.ai/single_pred_tasks/adme/#bioavailability-ma-et-al -Absorption,Solubility_AqSolDB,Aqueous Solubility,9982,regression,log(mol/L),-,1,,,0.814276627,0.673885697,https://tdcommons.ai/single_pred_tasks/adme/#solubility-aqsoldb -Absorption,Lipophilicity_AstraZeneca,Lipophilicity,4200,regression,log-ratio,-,1,,,0.746047462,0.430572678,https://tdcommons.ai/single_pred_tasks/adme/#lipophilicity-astrazeneca -Absorption,HydrationFreeEnergy_FreeSolv,Hydration Free Energy,642,regression,kcal/mol,-,-,,,0.919245,0.71341,https://tdcommons.ai/single_pred_tasks/adme/#hydration-free-energy-freesolv -Absorption,Caco2_Wang,Cell Effective Permeability,906,regression,log(10^-6 cm/s),human,5,,,0.744364201,0.300075312,https://tdcommons.ai/single_pred_tasks/adme/#caco-2-cell-effective-permeability-wang-et-al -Absorption,PAMPA_NCATS,PAMPA Permeability,2034,classification,-,artificial membrane,-,0.94826615,0.798405536,,,https://tdcommons.ai/single_pred_tasks/adme/#pampa-permeability-ncats -Absorption,Pgp_Broccatelli,P-glycoprotein Inhibition,1212,classification,-,human pgp / mouse cells,10,0.959242927,0.945843699,,,https://tdcommons.ai/single_pred_tasks/adme/#pgp-p-glycoprotein-inhibition-broccatelli-et-al -Distribution,BBB_Martins,Blood-Brain Barrier Penetration,1975,classification,-,human,11,0.978083609,0.93934044,,,https://tdcommons.ai/single_pred_tasks/adme/#bbb-blood-brain-barrier-martins-et-al -Distribution,PPBR_AZ,Plasma Protein Binding Rate,1614,regression,%,human,3,,,0.462089051,7.754102431,https://tdcommons.ai/single_pred_tasks/adme/#ppbr-plasma-protein-binding-rate-astrazeneca -Distribution,VDss_Lombardo,Volume of Distribution at Steady State,1111,regression,L/kg,human,10,,,-0.610145027,5.890426238,https://tdcommons.ai/single_pred_tasks/adme/#vdss-volumn-of-distribution-at-steady-state-lombardo-et-al -Excretion,Half_Life_Obach,Half Life,665,regression,hr,human,7,,,-1.551572848,31.04670644,https://tdcommons.ai/single_pred_tasks/adme/#half-life-obach-et-al -Excretion,Clearance_Hepatocyte_AZ,Drug Clearance (Hepatocyte),1020,regression,uL/min/10^6 cells,human,4,,,0.302233775,31.562803,https://tdcommons.ai/single_pred_tasks/adme/#clearance-astrazeneca -Excretion,Clearance_Microsome_AZ,Drug Clearance (Microsome),1102,regression,uL/min/mg,human,2,,,0.300325493,25.2952124,https://tdcommons.ai/single_pred_tasks/adme/#clearance-astrazeneca -Metabolism,CYP1A2_Veith,CYP1A2 Inhibition,12579,classification,-,human,-,0.934630479,0.941599044,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-1a2-inhibition-veith-et-al -Metabolism,CYP2C19_Veith,CYP2C19 Inhibition,12665,classification,-,human,-,0.882382711,0.907060295,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2c19-inhibition-veith-et-al -Metabolism,CYP2C9_Veith,CYP2C9 Inhibition,12092,classification,-,human,4,0.809011378,0.905095011,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2c9-inhibition-veith-et-al -Metabolism,CYP2D6_Veith,CYP2D6 Inhibition,13130,classification,-,human,3,0.734222423,0.887889936,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2d6-inhibition-veith-et-al -Metabolism,CYP3A4_Veith,CYP3A4 Inhibition,12328,classification,-,human,3,0.881595257,0.914678766,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-3a4-inhibition-veith-et-al -Metabolism,CYP2C9_Substrate_CarbonMangels,CYP2C9 Substrate,666,classification,-,human,4,0.3002083,0.695313349,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp2c9-substrate-carbon-mangels-et-al -Metabolism,CYP2D6_Substrate_CarbonMangels,CYP2D6 Substrate,664,classification,-,human,3,0.573863564,0.768020178,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp2d6-substrate-carbon-mangels-et-al -Metabolism,CYP3A4_Substrate_CarbonMangels,CYP3A4 Substrate,667,classification,-,human,7,0.701417532,0.714367012,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp3a4-substrate-carbon-mangels-et-al -Toxicity,hERG,hERG Blocking,648,classification,-,human,4,0.925968621,0.858940863,,,https://tdcommons.ai/single_pred_tasks/tox/#herg-blockers -Toxicity,ClinTox,Clinical Toxicity,1459,classification,-,human,-,0.425390242,0.869768917,,,https://tdcommons.ai/single_pred_tasks/tox/#clintox -Toxicity,AMES,Mutagenicity,7255,classification,-,salmonella typhimurium,2,0.912265988,0.892359338,,,https://tdcommons.ai/single_pred_tasks/tox/#ames-mutagenicity -Toxicity,DILI,Drug Induced Liver Injury,475,classification,-,human,5,0.858379277,0.865054697,,,https://tdcommons.ai/single_pred_tasks/tox/#dili-drug-induced-liver-injury -Toxicity,Carcinogens_Lagunin,Carcinogenicity,278,classification,-,rodent,-,0.728486215,0.839515637,,,https://tdcommons.ai/single_pred_tasks/tox/#carcinogens -Toxicity,LD50_Zhu,Acute Toxicity LD50,7342,regression,log(1/(mol/kg)),rat,5,,,0.612500001,0.436945841,https://tdcommons.ai/single_pred_tasks/tox/#acute-toxicity-ld50 -Toxicity,Skin_Reaction,Skin Reaction,404,classification,-,mouse,-,0.867316907,0.817321607,,,https://tdcommons.ai/single_pred_tasks/tox/#skin-reaction -Toxicity,NR-AR,Androgen Receptor (Full Length),6758,classification,-,human,-,0.620952705,0.821381643,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-AR-LBD,Androgen Receptor (Ligand Binding Domain),7265,classification,-,human,-,0.711622503,0.899019067,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-AhR,Aryl Hydrocarbon Receptor,6549,classification,-,human,-,0.62899255,0.887560753,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-Aromatase,Aromatase,5821,classification,-,human,-,0.453731846,0.874020253,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-ER,Estrogen Receptor (Full Length),6955,classification,-,human,-,0.451886067,0.715059484,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-ER-LBD,Estrogen Receptor (Ligand Binding Domain),6193,classification,-,human,-,0.469083765,0.814587495,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,NR-PPAR-gamma,Peroxisome Proliferator-Activated Receptor Gamma,6450,classification,-,human,-,0.373228274,0.884272416,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,SR-ARE,Nuclear Factor (Erythroid-Derived 2)-Like 2/Antioxidant Responsive Element,5832,classification,-,human,-,0.548436893,0.837783074,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,SR-ATAD5,ATPase Family AAA Domain-Containing Protein 5 (ATAD5),7072,classification,-,human,-,0.324797882,0.879084144,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,SR-HSE,Heat Shock Factor Response Element,6467,classification,-,human,-,0.380343661,0.852138257,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,SR-MMP,Mitochondrial Membrane Potential,5810,classification,-,human,-,0.744683945,0.925379251,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 -Toxicity,SR-p53,Tumor Protein p53,6774,classification,-,human,-,0.408814321,0.878568992,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 \ No newline at end of file +category,id,name,size,task_type,units,minimum,maximum,species,tdc_rank,AUPRC,AUROC,R^2,MAE,url +Physicochemical,molecular_weight,Molecular Weight,,regression,Dalton,0,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors.html#rdkit.Chem.Descriptors.MolWt +Physicochemical,logP,LogP,,regression,log-ratio,-inf,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.Crippen.html#rdkit.Chem.Crippen.MolLogP +Physicochemical,hydrogen_bond_acceptors,Hydrogen Bond Acceptors,,regression,#,0,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumHBA +Physicochemical,hydrogen_bond_donors,Hydrogen Bond Donors,,regression,#,0,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumHBD +Physicochemical,Lipinski,Lipinski Rule of 5,,regression,# of 4,0,4,-,,,,,,https://en.wikipedia.org/wiki/Lipinski%27s_rule_of_five#Components_of_the_rule +Physicochemical,QED,Quantitative Estimate of Druglikeness (QED),,regression,-,0,1,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.QED.html#rdkit.Chem.QED.qed +Physicochemical,stereo_centers,Stereo Centers,,regression,#,0,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcNumAtomStereoCenters +Physicochemical,tpsa,Topological Polar Surface Area (TPSA),,regression,Å^2,0,inf,-,,,,,,https://www.rdkit.org/docs/source/rdkit.Chem.rdMolDescriptors.html#rdkit.Chem.rdMolDescriptors.CalcTPSA +Absorption,HIA_Hou,Human Intestinal Absorption,578,classification,-,0,1,human,2,0.996606708,0.980679753,,,https://tdcommons.ai/single_pred_tasks/adme/#hia-human-intestinal-absorption-hou-et-al +Absorption,Bioavailability_Ma,Oral Bioavailability,640,classification,-,0,1,human,5,0.898285256,0.783118134,,,https://tdcommons.ai/single_pred_tasks/adme/#bioavailability-ma-et-al +Absorption,Solubility_AqSolDB,Aqueous Solubility,9982,regression,log(mol/L),-inf,inf,-,1,,,0.814276627,0.673885697,https://tdcommons.ai/single_pred_tasks/adme/#solubility-aqsoldb +Absorption,Lipophilicity_AstraZeneca,Lipophilicity,4200,regression,log-ratio,-inf,inf,-,1,,,0.746047462,0.430572678,https://tdcommons.ai/single_pred_tasks/adme/#lipophilicity-astrazeneca +Absorption,HydrationFreeEnergy_FreeSolv,Hydration Free Energy,642,regression,kcal/mol,-inf,inf,-,-,,,0.919245,0.71341,https://tdcommons.ai/single_pred_tasks/adme/#hydration-free-energy-freesolv +Absorption,Caco2_Wang,Cell Effective Permeability,906,regression,log(10^-6 cm/s),-inf,inf,human,5,,,0.744364201,0.300075312,https://tdcommons.ai/single_pred_tasks/adme/#caco-2-cell-effective-permeability-wang-et-al +Absorption,PAMPA_NCATS,PAMPA Permeability,2034,classification,-,0,1,artificial membrane,-,0.94826615,0.798405536,,,https://tdcommons.ai/single_pred_tasks/adme/#pampa-permeability-ncats +Absorption,Pgp_Broccatelli,P-glycoprotein Inhibition,1212,classification,-,0,1,human pgp / mouse cells,10,0.959242927,0.945843699,,,https://tdcommons.ai/single_pred_tasks/adme/#pgp-p-glycoprotein-inhibition-broccatelli-et-al +Distribution,BBB_Martins,Blood-Brain Barrier Penetration,1975,classification,-,0,1,human,11,0.978083609,0.93934044,,,https://tdcommons.ai/single_pred_tasks/adme/#bbb-blood-brain-barrier-martins-et-al +Distribution,PPBR_AZ,Plasma Protein Binding Rate,1614,regression,%,0,100,human,3,,,0.462089051,7.754102431,https://tdcommons.ai/single_pred_tasks/adme/#ppbr-plasma-protein-binding-rate-astrazeneca +Distribution,VDss_Lombardo,Volume of Distribution at Steady State,1111,regression,L/kg,0,inf,human,10,,,-0.610145027,5.890426238,https://tdcommons.ai/single_pred_tasks/adme/#vdss-volumn-of-distribution-at-steady-state-lombardo-et-al +Excretion,Half_Life_Obach,Half Life,665,regression,hr,0,inf,human,7,,,-1.551572848,31.04670644,https://tdcommons.ai/single_pred_tasks/adme/#half-life-obach-et-al +Excretion,Clearance_Hepatocyte_AZ,Drug Clearance (Hepatocyte),1020,regression,uL/min/10^6 cells,0,inf,human,4,,,0.302233775,31.562803,https://tdcommons.ai/single_pred_tasks/adme/#clearance-astrazeneca +Excretion,Clearance_Microsome_AZ,Drug Clearance (Microsome),1102,regression,uL/min/mg,0,inf,human,2,,,0.300325493,25.2952124,https://tdcommons.ai/single_pred_tasks/adme/#clearance-astrazeneca +Metabolism,CYP1A2_Veith,CYP1A2 Inhibition,12579,classification,-,0,1,human,-,0.934630479,0.941599044,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-1a2-inhibition-veith-et-al +Metabolism,CYP2C19_Veith,CYP2C19 Inhibition,12665,classification,-,0,1,human,-,0.882382711,0.907060295,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2c19-inhibition-veith-et-al +Metabolism,CYP2C9_Veith,CYP2C9 Inhibition,12092,classification,-,0,1,human,4,0.809011378,0.905095011,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2c9-inhibition-veith-et-al +Metabolism,CYP2D6_Veith,CYP2D6 Inhibition,13130,classification,-,0,1,human,3,0.734222423,0.887889936,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-2d6-inhibition-veith-et-al +Metabolism,CYP3A4_Veith,CYP3A4 Inhibition,12328,classification,-,0,1,human,3,0.881595257,0.914678766,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp-p450-3a4-inhibition-veith-et-al +Metabolism,CYP2C9_Substrate_CarbonMangels,CYP2C9 Substrate,666,classification,-,0,1,human,4,0.3002083,0.695313349,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp2c9-substrate-carbon-mangels-et-al +Metabolism,CYP2D6_Substrate_CarbonMangels,CYP2D6 Substrate,664,classification,-,0,1,human,3,0.573863564,0.768020178,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp2d6-substrate-carbon-mangels-et-al +Metabolism,CYP3A4_Substrate_CarbonMangels,CYP3A4 Substrate,667,classification,-,0,1,human,7,0.701417532,0.714367012,,,https://tdcommons.ai/single_pred_tasks/adme/#cyp3a4-substrate-carbon-mangels-et-al +Toxicity,hERG,hERG Blocking,648,classification,-,0,1,human,4,0.925968621,0.858940863,,,https://tdcommons.ai/single_pred_tasks/tox/#herg-blockers +Toxicity,ClinTox,Clinical Toxicity,1459,classification,-,0,1,human,-,0.425390242,0.869768917,,,https://tdcommons.ai/single_pred_tasks/tox/#clintox +Toxicity,AMES,Mutagenicity,7255,classification,-,0,1,salmonella typhimurium,2,0.912265988,0.892359338,,,https://tdcommons.ai/single_pred_tasks/tox/#ames-mutagenicity +Toxicity,DILI,Drug Induced Liver Injury,475,classification,-,0,1,human,5,0.858379277,0.865054697,,,https://tdcommons.ai/single_pred_tasks/tox/#dili-drug-induced-liver-injury +Toxicity,Carcinogens_Lagunin,Carcinogenicity,278,classification,-,0,1,rodent,-,0.728486215,0.839515637,,,https://tdcommons.ai/single_pred_tasks/tox/#carcinogens +Toxicity,LD50_Zhu,Acute Toxicity LD50,7342,regression,log(1/(mol/kg)),-inf,inf,rat,5,,,0.612500001,0.436945841,https://tdcommons.ai/single_pred_tasks/tox/#acute-toxicity-ld50 +Toxicity,Skin_Reaction,Skin Reaction,404,classification,-,0,1,mouse,-,0.867316907,0.817321607,,,https://tdcommons.ai/single_pred_tasks/tox/#skin-reaction +Toxicity,NR-AR,Androgen Receptor (Full Length),6758,classification,-,0,1,human,-,0.620952705,0.821381643,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-AR-LBD,Androgen Receptor (Ligand Binding Domain),7265,classification,-,0,1,human,-,0.711622503,0.899019067,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-AhR,Aryl Hydrocarbon Receptor,6549,classification,-,0,1,human,-,0.62899255,0.887560753,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-Aromatase,Aromatase,5821,classification,-,0,1,human,-,0.453731846,0.874020253,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-ER,Estrogen Receptor (Full Length),6955,classification,-,0,1,human,-,0.451886067,0.715059484,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-ER-LBD,Estrogen Receptor (Ligand Binding Domain),6193,classification,-,0,1,human,-,0.469083765,0.814587495,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,NR-PPAR-gamma,Peroxisome Proliferator-Activated Receptor Gamma,6450,classification,-,0,1,human,-,0.373228274,0.884272416,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,SR-ARE,Nuclear Factor (Erythroid-Derived 2)-Like 2/Antioxidant Responsive Element,5832,classification,-,0,1,human,-,0.548436893,0.837783074,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,SR-ATAD5,ATPase Family AAA Domain-Containing Protein 5 (ATAD5),7072,classification,-,0,1,human,-,0.324797882,0.879084144,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,SR-HSE,Heat Shock Factor Response Element,6467,classification,-,0,1,human,-,0.380343661,0.852138257,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,SR-MMP,Mitochondrial Membrane Potential,5810,classification,-,0,1,human,-,0.744683945,0.925379251,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 +Toxicity,SR-p53,Tumor Protein p53,6774,classification,-,0,1,human,-,0.408814321,0.878568992,,,https://tdcommons.ai/single_pred_tasks/tox/#tox21 \ No newline at end of file diff --git a/admet_ai/web/app/templates/index.html b/admet_ai/web/app/templates/index.html index ded50d1..68f8309 100644 --- a/admet_ai/web/app/templates/index.html +++ b/admet_ai/web/app/templates/index.html @@ -139,7 +139,9 @@

Output

For regression properties, the property is directly predicted with the units shown. For classification properties, the predicted value is the probability that the molecule has the property (e.g., probability of blood-brain barrier penetration). - Additionally, the percentile of the molecule’s property compared to the DrugBank reference is shown. + Additionally, the percentile of the molecule’s property compared to the DrugBank reference is shown. Note: + For regression properties, the displayed value is clipped to a valid range (e.g., ≥0 for half life) + while the downloaded results contain the original value.

Download Predictions: Predictions for the first {{ @@ -440,7 +442,8 @@

{{ category }}

{% set pred = smiles_to_property_id_to_pred[smiles][row["id"]] %} - {{ ("{:.2f}" if pred > 0.005 or pred < -0.005 else "{:.2e}").format(pred) }} + {% set pred = min(max(pred, row["minimum"]), row["maximum"]) %} + {{ ("{:.2f}" if pred == 0 or pred > 0.005 or pred < -0.005 else "{:.2e}").format(pred) }} diff --git a/admet_ai/web/app/views.py b/admet_ai/web/app/views.py index 72db1ff..b8ea799 100644 --- a/admet_ai/web/app/views.py +++ b/admet_ai/web/app/views.py @@ -57,6 +57,8 @@ def render(**kwargs) -> str: atc_code=session.get("atc_code") or "all", heartbeat_frequency=app.config["HEARTBEAT_FREQUENCY"], string_to_html_sup=string_to_html_sup, + min=min, + max=max, text_smiles=session.get("text_smiles", ""), version=__version__, **kwargs,