Hello RDKit community, I normally do not use this channel to promote my own research, however, I thought it was a good idea to share a piece of my work with you this time.
Myself and a colleague recently published a paper on calculating hydrogen-bond strengths and free energy of hydrations from compound structures (https://www.nature.com/articles/s41598-023-30089-x). The method was implemented in an open source library called Jazzy ( https://github.com/AstraZeneca/jazzy) which relies mainly on two dependencies: RDKit and kallisto. The library also allows generating visualisations of atomistic hydrogen-bond strengths. Most of this logic is done using RDKit. Therefore, I also want to thank the contributors of RDKit for often helping me find my way out around some issues I have encountered while implementing some of the code in Jazzy. Inspired by RDKit, we also created a cookbook ( https://jazzy.readthedocs.io/en/latest/cookbook.html). Feel free to take a look at the code and paper. Cheers, Giammy
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