/tools/molecular-design-toolkit
molecular-design-toolkit
Autodesk/molecular-design-toolkit
summary
The Molecular Design Toolkit is a Python library that facilitates molecular modeling by integrating simulation, visualization, and analysis tools. It allows users to work with various molecular types and perform tasks such as geometry optimization and 3D visualization in Jupyter notebooks.
description
Notebook-integrated tools for molecular simulation and visualization
topics
chemistrynotebookpythonsimulationmolecular-dynamicsquantum-chemistrydockerjupyter
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