Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2023 Mar 28;10:173. doi: 10.1038/s41597-023-01984-9

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© UT-Battelle, LLC 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

PMC Copyright notice

Fig. 6 — Use of pandas⁵⁷ and pybel⁵⁸ to select hit molecules containing dicarboximide functional groups. After loading a top-N dataset, molecules are parsed by openbabel⁵⁹ and then a SMARTS⁶⁰ pattern search is applied to each row. The last line of the program shows an example of changing the index of the dataset to separate molecules and enumerated rotamers.