docker_api_content.yml

Request type: form-data (POST)
Input:
  key: smiles
  values: <SMILES_STRING>

Output:
  {
    "image": string,
    "logp": string,
    "logs": string,
    "prediction_results": {
        "CCCC": {
            "Activity Model": {
                "Precison": float,
                "Recall": float,
                "accuracy": float,
                "actives": int,
                "cohen_k_test": float,
                "dataset_size": int,
                "f1_score": float,
                "feature": string,
                "inactives": int,
                "model": "ExtraTreesClassifier",
                "no_of_actives": int,
                "prediction": string,
                "probability": float,
                "roc_auc": float
            },
            "Toxicity Model": {
                "Precison": float,
                "Recall": float,
                "accuracy": float,
                "actives": int,
                "cohen_k_test": float,
                "dataset_size": int,
                "f1_score": float,
                "feature": string,
                "inactives": int,
                "model": "ExtraTreesClassifier",
                "no_of_actives": int,
                "prediction": string,
                "probability": float,
                "roc_auc": float
            }
        }
    },
    "processed_query_smiles": string,
    "similarity_results": {
        string: {
            "ACE2_enzymatic_activity.AC50": string,
            "ACE2_enzymatic_activity.ACTIVITY_CLASS": string,
            "ACE2_enzymatic_activity.SIGNIFICANCE_CLASS": string,
            "AlphaLISA.AC50": string,
            "AlphaLISA.ACTIVITY_CLASS": string,
            "AlphaLISA.SIGNIFICANCE_CLASS": string,
            "Aqueous Solubility {predicted by ochem.eu/model/536 in log(mol/L)}": float,
            "CPE.AC50": string,
            "CPE.ACTIVITY_CLASS": string,
            "CPE.SIGNIFICANCE_CLASS": string,
            "DC.ID": float,
            "DC.NAME": string,
            "MW": float,
            "NCATS.SYNONYMS": string,
            "TruHit_Counterscreen.AC50": string,
            "TruHit_Counterscreen.ACTIVITY_CLASS": string,
            "TruHit_Counterscreen.SIGNIFICANCE_CLASS": string,
            "host_tox_counterscreen.AC50": string,
            "host_tox_counterscreen.ACTIVITY_CLASS": string,
            "host_tox_counterscreen.SIGNIFICANCE_CLASS": string,
            "logPow {predicted by ochem.eu/model/535 in Log unit}": float,
            "tanimoto": float
        }
    }
}