drugforge.data.backend.openeye.set_SD_data

drugforge.data.backend.openeye.set_SD_data(mol: openeye.oechem.OEMol, data: dict[str, str | list]) → openeye.oechem.OEMol[source]

Set the SD data on an OpenEye OEMol, overwriting any existing data with the same tag If a str or a single-length list is passed as the values of the dictionary, the data will be set to all conformers. If a list is provided, the data will be set to the conformers in the order provided. If the list is not the same length as the number of conformers, an error will be raised.

Parameters:

  • mol (oechem.OEMol) – OpenEye OEMol

  • data (dict[str, str | list]) – Dictionary of SD data to set.

Returns:

OpenEye OEMol with SD data set

Return type:

oechem.OEMol