Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,
Tag: rdkit
If you need to display molecules and associated data in a grid then Jeremy Monat’s MolsMatrixToGridImage is exactly what you need. To underline just how
As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful
2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements
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
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