CPCA Calculation System (Python Desktop)

Limits of Nitrosamines
,
1

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.

1

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.

2
21807×1046 62.5 KB

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

Follow the download link:

3 Likes
2

@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.

1 Like