.png){kind=icon}
.png){kind=icon}
Return
Ensemble Analyzer: An Open-Source Python Framework for Automated Conformer Ensemble Refinement
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jcim.6c00273.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Accurate prediction of molecular properties requires the refinement of the full conformational ensemble at high levels of theory, which remains computationally demanding. Existing workflows typically rely on ad-hoc scripts and manual intervention. We present Ensemble Analyzer (EnAn), an open-source Python framework that automates this workflow. EnAn’s modular and extensible architecture integrates seamlessly with widely known calculators and allows automated generation and comparison of electronic and vibronic spectra. EnAn effectively manages the reproducible exploration of conformational spaces.
Keywords:
conformer ensemble refinement
molecular property prediction
electronic spectra
vibronic spectra
automated workflow
Journal
IF:
5.3
Papers:
9.1K
Citations:
4.0W