Whilst there are a number of proprietary applications for virtual screening there are few open-source alternatives. Whilst most of the functionality needed is available in
Tag: rdkit
Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1 Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md
Just spotted a very interesting paper “Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules” DOI. Jazzy is a Python library that
When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence