Author: Tom Burns (github.com/tomdburns)
Date : September 12th, 2023
Troldmand is a bot written in python to automate a batch mode for the Danish QSAR models:
https://qsarmodels.food.dtu.dk/runmodel/index.html
To run the code, add the SMILES you wish to run to a .txt file
python troldmand.py -i \path\to\your\smiles\file.txt -o \path\to\output\file.csv
python troldmand.py --help
.\troldmand.exe -i \path\to\your\smiles\file.txt -o \path\to\output\file.csv
.\troldmand.exe --help
troldmand will default to running the SMILES.txt in the code's directory when no input file is specified. The user can simply change the SMILES in this SMILES.txt file and double click the exe to run the code without needing the command line.
There are several models this code is compatible with run via the Danish QSAR Website:
- ER alpha binding, all (human in vitro)
- ER alpha binding, balanced (human in vitro)
- ER alpha activation (human in vitro)
- ER Activation (in vitro, CERAPP data)
- AR inhibition (human in vitro)
- AR binding (in vitro, CoMPARA data)
- AR activation (in vitro, CoMPARA data)
- AR inhibition (in vitro, CoMPARA data)
- Thyroperoxidase (TPO) inhibition QSAR1 (in vitro)
- Thyroperoxidase (TPO) inhibition QSAR2 (in vitro)
- Sodium/iodide symporter (NIS), higher sensitivity
- Sodium/iodide symporter (NIS), higher specificity
To select the models being run, change the models specified in models.ini
- numpy
- pandas
- selenium
pip install numpy
If you have any questions, contact Tom Burns: github.com/tomdburns