CGRtools.reactor package

class CGRtools.reactor.CGRReactor(template: ReactionContainer, delete_atoms: bool = True)

Editor for CGRs and molecules. generates modified CGR’s/molecules from input CGR/molecule using template. Template should contain one reactant and one product. CGRReactor calling returns generator of all possible replacements.

Parameters

  • template – CGRtools ReactionContainer

  • delete_atoms – if True atoms exists in reactant but not exists in product will be removed

class CGRtools.reactor.Reactor(template, *, delete_atoms: bool = True, one_shot: bool = True, polymerise_limit: int = 10, automorphism_filter: bool = True)

Reactor for molecules transformations. Generates reaction from input molecules using transformation template (CGRtools ReactionContainer).

Reactor calling transforms reactants to products and returns generator of reaction transformations with all possible reactions.

Parameters

  • template – CGRtools ReactionContainer

  • delete_atoms – if True atoms exists in reactants but not exists in products will be removed

  • one_shot – do only single reaction center then True, else do all possible combinations of reactions.

  • polymerise_limit – limit of self reactions. Make sense than one_shot = False.