CPCA Calculation System (Python Desktop)

Dear Nitrosamine Exchange Members,

I come to post for you a CPCA calculation tool based on Python (open source), to facilitate the calculation of the Carcinogenic Potency Categorization.

The tool uses smiles (chemical structure) to calculate the categorization, automatically recognizing category 5 nitrosamines.


If it is necessary to calculate the potency score, the system will indicate to select the activating and deactivating groups in the structure, and will finalize the category based on the CPCA flowchart.

In case of any failure, please help us improve the system.

Follow the download link:


@diullio Thanks for sharing a fantastic resource… I hope did not miss the ongoing discussion for similar tools. There seems to be a bit of conflict on a particular group of structures with certain ring configurations.