Automated Library Generation and Serendipity Quantification enables Diverse Discovery in Coordination Chemistry
This work accompanies the paper Kowalski, MacGregor, Long, Bell, and Cronin, Automated Library Generation and Serendipity Quantification enables Diverse Discovery in Coordination Chemistry, Journal of the American Chemical Society, 2022.
Code is split into two sections (with individual README.md files): code_TOS_focused, which deals with the work discussed in the sections 'Key Synthetic Operations for Coordination Chemistry' and 'Focused Library Generation', and code_prospecting, which deals with the work discussed in the sections 'Prospecting Library Generation' and 'Deconvolution of MS Data from the Prospecting Library'.
Please contact the authors at lee.cronin@glasgow.ac.uk for support or further information. No further development is planned at this time.