FAQs

The Mercury scripts in the CSD Python API -> Predictors menu (crystallisability_prediction.py and solubility_prediction.py) do not work in the 2024.2 release owing to a bug.

As a workaround, you can edit the file CCDC\ccdc-software\csd-python-api\miniconda\Lib\site-packages\xgboost\compat.py. Add the following code at line 91 and make sure that there are two blank lines before and after it.

class XGBoostLabelEncoder(LabelEncoder):
    """Label encoder with JSON serialization methods."""

    def to_json(self) -> Dict:
    """Returns a JSON compatible dictionary"""
    meta = {}
    for k, v in self.__dict__.items():
        if isinstance(v, np.ndarray):
            meta[k] = v.tolist()
        else:
            meta[k] = v
    return meta

    def from_json(self, doc: Dict) -> None:
        # pylint: disable=attribute-defined-outside-init
        """Load the encoder back from a JSON compatible dict."""
        meta = {}
        for k, v in doc.items():
            if k == "classes_":
            self.classes_ = np.array(v)
            continue
        meta[k] = v
    self.__dict__.update(meta)