ecnet.datasets

Bundled property loaders and QSPR dataset types.

class ecnet.datasets.QSPRDataset(smiles, target_vals, backend='padel')

Parameters:

• smiles (List[str])

• target_vals (Iterable[Iterable[float]])

• backend (str)

static smi_to_qspr(smiles, backend)

Generate QSPR descriptors for each supplied SMILES string

Return type:

Tuple[List[List[float]], List[str]]

Parameters:

• smiles (List[str])

• backend (str)

Args:

smiles (list[str]): SMILES strings backend (str): backend for QSPR generation, [‘padel’, ‘alvadesc’]

Returns:

tuple[list[list[float]], list[str]]

set_index(index)

Reduce the number of samples in the dataset; samples retained given by supplied indices

Args:

index (list[int]): indices of the dataset to retain, all others are removed

Parameters:

index (List[int])

set_desc_index(index)

Reduce the number of features per sample; features retained given by supplied indices

Args:

index (list[int]): indices of the features to retain, all others are removed

Parameters:

index (List[int])

class ecnet.datasets.QSPRDatasetFromFile(smiles_fn, target_vals, backend='padel')

Parameters:

• smiles_fn (str)

• target_vals (Iterable[Iterable[float]])

• backend (str)

class ecnet.datasets.QSPRDatasetFromValues(desc_vals, target_vals)

Parameters:

• desc_vals (Iterable[Iterable[float]])

• target_vals (Iterable[Iterable[float]])

ecnet.datasets.load_bp(as_dataset=False, backend='padel')

Load boiling point data; target values given in Celsius

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_cn(as_dataset=False, backend='padel')

Load cetane number data; target values given in CN units

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_cp(as_dataset=False, backend='padel')

Load cloud point data; target values given in Celsius

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_kv(as_dataset=False, backend='padel')

Load kinematic viscosity data; target values given in mm^2/s (cSt) at 313 deg. K

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_lhv(as_dataset=False, backend='padel')

Load lower heating value data; target values given in MJ/kg = kJ/g

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_mon(as_dataset=False, backend='padel')

Load motor octane number data; target values given in MON units

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_mp(as_dataset=False, backend='padel')

Load melting point data; target values given in Celsius

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_pp(as_dataset=False, backend='padel')

Load pour point data; target values given in Celsius

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_ron(as_dataset=False, backend='padel')

Load research octane number data; target values given in RON units

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

ecnet.datasets.load_ysi(as_dataset=False, backend='padel')

Load yield sooting index data; target values given in unified YSI units

Parameters:

• as_dataset (bool) – If True, return a QSPRDatasetFromFile; otherwise return SMILES and targets.

• backend (str) – Descriptor backend: padel or alvadesc.

Returns:

SMILES/target pair or dataset object.

Return type:

Union[Tuple[List[str], List[List[float]]], QSPRDatasetFromFile]

Advanced import

PCADataset is not re-exported here. Use:

from ecnet.datasets.structs import PCADataset