chemaxon.reactor

Reactor-related native bindings and option types.

class Mode(enum.IntEnum):

Parallel reactor mode

SEQUENTIAL = <Mode.SEQUENTIAL: 0>

The sequential mode generates products by combining the first reactant from each list, then the second, and so on.

COMBINATORIAL = <Mode.COMBINATORIAL: 1>

The combinatorial mode generates products by combining all possible combinations of reactants from the provided lists.

class OutputReactionMappingStyle(enum.IntEnum):

Output reaction mapping style

NONE = <OutputReactionMappingStyle.NONE: 0>

No mapping

CHANGING = <OutputReactionMappingStyle.CHANGING: 1>

Only the changed elements of the reaction are mapped, i.e. the reaction center and its neighbors.

COMPLETE = <OutputReactionMappingStyle.COMPLETE: 2>

All element are mapped.

MATCHING = <OutputReactionMappingStyle.MATCHING: 3>

Only the maching elements of the reaction are mapped, i.e. the reaction center and its neighbors that match between reactants and products.

class ReactorOptions:

Reactor options passed across the native boundary; mirrors toolkit defaults where unset.

result_type: ResultType = <ResultType.PRODUCT: 0>

Output type for reactor results.

ratio: list[int] | None = None

Ratio of reactants to be used in the reaction.

output_reaction_mapping_style: OutputReactionMappingStyle = <OutputReactionMappingStyle.NONE: 0>

Mapping style for the output reaction.

search_options_string: str | None = None

Search options string for the reactor.

max_number_of_product_sets: int = 0

Maximum number of product sets to generate. 0 means unlimited.

ignore_reactivity_and_exclude: bool = False

If true, reactivity and exclude rules are ignored.

ignore_selectivity: bool = False

If true, selectivity rules are ignored.

ignore_tolerance: bool = False

If true, tolerance rules are ignored.

reverse: bool = False

If true, the reaction is processed in reverse mode.

show_unsuccessful_reactions: bool = False

The reactions without product is in the output with an empty product list if this option is true. Works only with REACTION and FUSED_REACTION result types.

class ReactionRules:

Reaction rules passed across the native boundary.

reactivity: str | None = None

Reactivity rules for the reaction.

exclude: str | None = None

Exclusion rules for the reaction.

selectivity: str | None = None

Selectivity rules for the reaction.

tolerances: list[float] | None = None

Tolerance values for the reaction.

class ResultType(enum.IntEnum):

Output type for reactor results

PRODUCT = <ResultType.PRODUCT: 0>

The result contains only the reaction product.

REACTION = <ResultType.REACTION: 1>

The result contains the reaction with mapped reactants and products.

FUSED_REACTION = <ResultType.FUSED_REACTION: 2>
def single_input( reaction: chemaxon.molecule.Molecule, reactants: list[chemaxon.molecule.Molecule], options: ReactorOptions = <ReactorOptions object>, rules: ReactionRules = <ReactionRules object>) -> ReactorResultReaction:

Single input reactor execution.

The single input reactor takes a reaction and a single list of reactant molecules, applying the reaction to each reactant molecule.

Parameters
  • reaction: Molecule - Reaction molecule
  • reactants: list[Molecule] - List of reactant molecules
  • options: ReactorOptions - Reactor options for configuration. Default is None.
  • rules: ReactionRules - Reaction rules for configuration. Default is None.
Returns

ReactorResult - The reactor execution results

def parallel( mode: Mode, reaction: chemaxon.molecule.Molecule, reactants: list[list[chemaxon.molecule.Molecule]], options: ReactorOptions = <ReactorOptions object>, rules: ReactionRules = <ReactionRules object>) -> list[ReactorResultReaction]:

Parallel reactor execution.

The parallel reactor takes a reaction and multiple lists of reactant molecules, combining them according to the specified mode (sequential or combinatorial).

Parameters
  • mode: Mode - Reactor mode (SEQUENTIAL or COMBINATORIAL)
  • reaction: Molecule - Reaction molecule
  • reactants: list[list[Molecule]] - List of reactant molecule lists
  • options: ReactorOptions - Reactor options for configuration. Default is None.
  • rules: ReactionRules - Reaction rules for configuration. Default is None.
Returns

ReactorResult - The reactor execution results

class ReactorResult:

ReactorResult contains the results of a reactor execution.

ReactorResult(c_result: chemaxon.reactor.reactor._CReactorResult)
reactions

List of reaction results

class ReactorResultReaction:

ReactorResultReaction represents a single reaction result with reactants and product sets.

ReactorResultReaction(c_reaction: chemaxon.reactor.reactor._CReactorResultReaction)
reactants

List of reactant molecules

product_sets

List of product sets

class ReactorResultProductSet:

ReactorResultProductSet represents a set of product molecules.

ReactorResultProductSet(c_product_set: chemaxon.reactor.reactor._CReactorResultProductSet)
products

List of product molecules in this product set