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Python tools for structural tasks in chemistry
Fedor V Ryzhkov1, Yuliya E Ryzhkova2, Michail N Elinson2
1N. D. Zelinsky Institute of Organic Chemistry Russian Academy of Sciences, 47 Leninsky Prospekt, Moscow, 119991, Russia. ryzhkovfv@ioc.ac.ru.
Molecular Diversity
|May 14, 2024
Summary
This review highlights Python
Area of Science:
- Computational chemistry and cheminformatics.
- Application of artificial intelligence in scientific research.
Background:
- Computational approaches and artificial intelligence (AI) are increasingly prevalent in scientific research.
- Python has emerged as a key programming language for chemists due to its versatility.
- Its utility spans diverse chemical and structural problems, including descriptor calculation and reaction network analysis.
Purpose of the Study:
- To provide a curated list of Python-based tools for structural chemistry.
- To serve as an introductory resource for scientists seeking to automate or optimize chemical problems.
- To showcase Python's capabilities in chemical data analysis and visualization.
Main Methods:
- Review of existing Python scripts, libraries, programs, and web interfaces.
- Focus on tools applicable to chemical descriptor calculation, molecular fingerprints, graph construction, and chemical reaction networks.
- Identification of visualization tools for chemical spaces and compound libraries.
Main Results:
- A comprehensive list of Python tools relevant to structural chemistry is presented.
- The review covers a range of applications from basic calculations to complex network analysis.
- Visualization tools for chemical data are also included.
Conclusions:
- Python is a powerful and versatile tool for modern structural chemistry.
- The reviewed resources can significantly aid scientists in automating and optimizing routine chemical tasks.
- This compilation serves as a valuable starting point for leveraging Python in chemical research.
Keywords:
Automation using PythonComputational chemistryMolecular graphsPythonStructural chemistryVisualizationMore Related Videos
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