* the files uploaded and generated can be downloaded/deleted from the server at results page.
The web server IChemSpace was developed in html/JavaScript using the HighCharts, Vis.js and smiles-drawer.js library, which allows for an interactive, mouse-based, easy-to-use visualization of chemical space in browser. The web-application adapts a client-server model, in which session management is maintained through Python Flask, and the server-side computation is implemented using Python. And all tools can be used programmatically from the python programming language with pychemspace and easyhighcharts, which can be used in big datasets analysis and interactive charts generation in Jupyter Notebook (examples). These two packages are privately hosted on GitHub, but will be made public after submission of this web server article.
Mengwu Xiao, Andreas Bender*, Aixi Hu*. IChemSpace, a web-tool for interactive analysis and visualization of chemical space, (in preparation).
* corresponding authors.
Acknowledgments
1. The authors thank Dr. Wen Jiang, Dr. Anika Liu, Dr. Dezsö Modos, Dr. Ding Lin, Dr. Mingbo Zhang, Jia Chen, Manying Cui and Dr. Yangjie Yi for valuable discussion and suggestions.
2. The authors thank the support from China Scholarship Council and Hunan Provincial Innovation Foundation For Postgraduate.
3. The authors thank the open sources below:
RDKit, HighCharts, Vis.js, smiles-drawer.js, MolVS, Scaffold network generator, pyvenn, scikit-learn, FLASK, Python, Pandas, OSCAR4, Bootstrap, Font-Awesome, and JQuery.
If you have any questions, bug reports, feature requests, or suggestions? please send an email to
Mengwu Xiao, mwxiao
hnu.edu.cn or submit an issue here.
.