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ComPlat / ChemistryKnowledgeBase

a project based on semantic media wiki - enriched with chemistry toolkits
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Counter ions for charged molecules #40

Open CNChem opened 1 year ago

CNChem commented 1 year ago

@kkthek @CamAnNguyen Different counter ions for the same charged molecule could be added as R-groups. For this, R-groups need to exist unconnected in the drawn structure and include the charged counter ions in the provided list for selecting R-groups.

Simple test: individual molecules are generated More complex example: no molecules generated in collection

victorlarignon commented 3 months ago

Check if it's possible to create a R group unconnected to the main molecule.