The official sources for the RDKit library
Role in this project:
Back-end Developer & QA Engineer Contributions:7 commits, 9 PRs, 54 comments in 5 years 3 months
Contributions summary:Stephen contributed to the RDKit library by adding new methods and test cases to the Java wrappers, specifically focusing on molecule alignment, ring analysis, and atom ranking functionalities. They implemented Java-based tests to validate the functionality of newly added methods, ensuring their correct integration with the existing codebase. Furthermore, the user added and tested a new atom comparator in the FMCS code, expanding the capabilities of the library. They also added a method to access exception messages.
cheminformaticsrdkitpythonc-plus-plussources
This repository is the source code for the Vernalis KNIME community contribution.
Contributions:124 commits, 4 PRs, 191 pushes in 2 years 4 months
knime