rdtools.fix.remedy#

This module includes all the remedies for fixing molecules.

class rdtools.fix.remedy.RemedyManager#

Bases: object

A class to manage all the remedies.

property all_remedies: list[ChemicalReaction]#

Get all the remedies.

property default_remedies: list[ChemicalReaction]#

Get the default remedies.

Returns:: list[rdChemReactions.ChemicalReaction] – The default remedies.

get_remedies(remedy_type: str) → list[ChemicalReaction]#

Get the remedies of a specific type.

Parameters:: remedy_type (str) – The type of remedies to be returned. Currently, only support recommend, zwitterion, ring and oxonium.
Returns:: list[rdChemReactions.ChemicalReaction] – The remedies of the given type.

rdtools.fix.remedy.get_oxonium_remedies() → list[ChemicalReaction]#

Get the remedies for oxonium species.

Returns:: list[rdChemReactions.ChemicalReaction] – A list of remedies for oxonium species.

rdtools.fix.remedy.get_recommend_remedies() → list[ChemicalReaction]#

Get the recommended remedies for fixing molecules.

Returns:: list[rdChemReactions.ChemicalReaction] – A list of recommended remedies.

rdtools.fix.remedy.get_ring_remedies() → list[ChemicalReaction]#

Get the remedies for cyclic molecules.

Returns:: list[rdChemReactions.ChemicalReaction] – A list of remedies for cyclic molecules.

rdtools.fix.remedy.get_zwitterion_remedies() → list[ChemicalReaction]#

Get the zwitterion remedies.

Returns:: list[rdChemReactions.ChemicalReaction] – A list of zwitterion remedies.