Metabolite prediction

Metabolite prediction#

gloryxr.prediction#

Metabolite prediction using GLORYxR.

class gloryxr.prediction.GLORYxR(*, strict_soms: bool = False, _models: type[~gloryxr._models._ModelProvider] = <class 'gloryxr._models._LocalModelProvider'>)[source]#

Main class for metabolite prediction using GLORYxR.

Parameters:

strict_soms – Whether to use strict SOMs

predict(mols: list[Mol]) → list[Prediction][source]#

Generate metabolism predictions for a list of molecules.

Parameters:

mols – List of molecules to perform metabolism prediction for

predict_one(mol: Mol) → list[Prediction][source]#

Generate metabolism predictions for a single molecule.

Parameters:

mol – Molecule to perform metabolism prediction for

class gloryxr.prediction.Prediction(concrete_reaction: ChemicalReaction, score: float)[source]#

Class that encapsulates a single reaction prediction.

Parameters:

  • concrete_reaction – The specific reaction that was predicted.

  • score – The probability score of the predicted reaction, relative to other reactions.

property educt: Mol#

Educt molecule of the predicted reaction.

property product: Mol#

Product molecule of the predicted reaction.

get_educt_smiles(clean: bool = True) → str[source]#

Generate SMILES string for the educt of the predicted reaction.

Parameters:

clean – Whether to remove mapping information from the returned SMILES

get_product_smiles(clean: bool = True) → str[source]#

Generate SMILES string for the product of the predicted reaction.

Parameters:

clean – Whether to remove mapping information from the returned SMILES

Contents