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ideaconsult / cdk

The Chemistry Development Kit
https://cdk.github.io/
GNU Lesser General Public License v2.1
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RInChIToReaction::configureMolecules cannot be changed #8

Closed uli-f closed 1 year ago

uli-f commented 1 year ago

The member configureMolecules is declared as a member and used in getComponentMolecule(RinchiInputComponent) but cannot be changed in any way.

@ntk73 How do you feel about adding a new factory method and a new constructor so that RInChIToReaction can be instantiated with a user-provided value for configureMolecules?

ntk73 commented 1 year ago

configureMolecules is renamed to configureReactionComponents and made visible via new constructors as you suggested. Default value is left false. See commit 7a1e0b090dbabb1efa593024de485ff3f400c40f