https://github.com/novartis/ndsris_in_silico_tool
N-nitrosamine Autonomous Carcinogenic Potency Categorization Approach Calculation Tool
https://github.com/novartis/ndsris_in_silico_tool
Last synced: 11 months ago
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N-nitrosamine Autonomous Carcinogenic Potency Categorization Approach Calculation Tool
- Host: GitHub
- URL: https://github.com/novartis/ndsris_in_silico_tool
- Owner: Novartis
- License: apache-2.0
- Created: 2023-09-11T23:09:55.000Z (almost 3 years ago)
- Default Branch: main
- Last Pushed: 2023-12-13T01:57:01.000Z (over 2 years ago)
- Last Synced: 2025-07-21T06:12:23.508Z (11 months ago)
- Language: Jupyter Notebook
- Size: 980 KB
- Stars: 7
- Watchers: 3
- Forks: 1
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Automated NDSRIs CPCA Digitalized Tool
We have developed a web-based application that can autonomously analyze the N-nitrosamine risk category of compounds from their SMILES notation, providing instant screening to identify high-risk formations of nitrosoamines, and the accuracy of the tool was validated using an FDA dataset of compounds with known nitrosoamine risks.
You can find the paper: Green Chemistry, 2023, DOI: 10.1039/D3GC03478J
# Example Application
https://ndsris-cpca-in-silico-tool.streamlit.app/
## Installation
(0) Create anaconda environment
```
conda create --name nitro_env python=3.7.5
```
(1) Install required packages
```
conda activate nitro_env
pip install -r requirements.txt
```
(2) Once the pacakges are ready, you can set-up the streamlit web app
```
streamlit run .\test_app.py
```
### Batch Calculation
```
Directly use the combine_all_rules function in CPCA_rules.py