seqme.models.SAScore

seqme.models.SAScore#

class seqme.models.SAScore[source]#

Synthetic Accessibility Score (SA Score) for SMILES sequences.

Installation: pip install "seqme[molecule_descriptors]"

Reference:

P. Ertl and A. Schuffenhauer, “Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions” (http://www.jcheminf.com/content/1/1/8)

__init__()[source]#
__call__(sequences)[source]#

Compute SA score for a list of SMILES sequences.

Parameters:

sequences (list[str]) – List of SMILES strings.

Return type:

ndarray

Returns:

SA-score for each sequence.

Methods

__init__()

__call__(sequences)

Compute SA score for a list of SMILES sequences.
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