New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited.

ABSTRACT: The level of detail attained in the computational description of reaction mechanisms can be vastly improved through tools for automated chemical space exploration, particularly for systems of small to medium size. Under this approach, the unimolecular decomposition landscape for indole was explored through the automated reaction mechanism discovery program AutoMeKin. Nevertheless, the sheer complexity of the obtained mechanisms might be a hindrance regarding their chemical interpretation. In this spirit, the new Python library amk-tools has been designed to read and manipulate complex reaction networks, greatly simplifying their overall analysis. The package provides interactive dashboards featuring visualizations of the network, the three-dimensional (3D) molecular structures and v

SUBMITTER: Garay-Ruiz D 

PROVIDER: S-EPMC9718323 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature