Improve Research Reproducibility A Bio-protocol resource
- Home
- Protocols
-
Request a Protocol
Ask a
question
Favorite
In order to explore known chemical space, we used the Reaxys database, working with a set of ~25 million substances, representing all molecules in the database with molecular weight <1000. We calculated the MA of ~2.5 million of these, with molecules of high complexity and molecular weight not calculated due to computation limitations from the algorithm. The MA of the molecules was saved within a local postgresql database. Python scripts were used to extract/analyze the data and output figures. Further details can be found in the SI.
Copyright and License information: The Author(s) ©2021
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/.
Do you have any questions about this protocol?
Post your question to gather feedback from the community. We will also invite the authors of this article to respond.
Post a Question0 Q&A
