/tools/pySmash
pySmash
kotori-y/pySmash
20 stars3 forksJupyter NotebookAdded February 4, 2026
summary
PySmash is a Python package designed for the automatic generation and application of structural alerts in molecular screening. It provides algorithms for deriving representative substructures, which can be used to evaluate molecular potency and ADMET properties in drug discovery.
description
Smash molecule and obtain significant fragments
topics
cheminformaticstoxicitybioinformaticsrdkit
Ratings
N/A
0 ratings
Rate this tool: