piwheels

modtox

Asses toxic effect of drugs based on MD simualtions of HROT dataset

Installation

In a virtualenv (see these instructions if you need to create one):

pip3 install modtox

Dependencies

• sklearn
• pytest
• chembl-webresource-client
• xgboost
• seaborn
• biopython
• matplotlib
• pytraj
• tqdm
• mdtraj
• prody
• umap-learn
• pandas
• mordred
• nltk
• requests

Releases

Version	Released	Bookworm Python 3.11	Trixie Python 3.13	Files
1.0.0.3	2019-09-18
modtox-1.0.0.3-py3-none-any.whl (32 KB)
1.0.0.2	2019-09-18
modtox-1.0.0.2-py3-none-any.whl (4 KB)
1.0.0.1	2019-09-18
modtox-1.0.0.1-py3-none-any.whl (3 KB)
1.0.0	2019-09-18
modtox-1.0.0-py3-none-any.whl (1 KB)

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