seqme.models.QED

seqme.models.QED#

class seqme.models.QED[source]#

Quantitative Estimate of Drug-likeness for SMILES sequences.

Installation: pip install "seqme[molecule_descriptors]"

Reference:

G. Richard Bickerton et al., “Quantifying the chemical beauty of drugs” (https://www.nature.com/articles/nchem.1243)

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

Compute QED of SMILES sequence.

Parameters:

sequences (list[str]) – SMILES sequences.

Return type:

ndarray

Returns:

QED for each sequence.

Methods

__init__()

__call__(sequences)

Compute QED of SMILES sequence.
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