autoDIAS: a python tool for an automated distortion/interaction activation strain analysis.

Published in: Journal of computational chemistry (2019)

The distortion/interaction activation strain (DIAS) analysis is a powerful tool for the investigation of energy barriers. However, setup and data analysis of such a calculation can be cumbersome and requires lengthy intervention of the user. We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric parameters. © 2019 Wiley Periodicals, Inc.

Keyphrases

randomized controlled trial
machine learning
high throughput
big data
artificial intelligence
sensitive detection