This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting
Tag: rdkit
Another tutorial from Greg Landrum, focussing on how to take advantage of modern multithreaded CPUs. https://greglandrum.github.io/rdkit-blog/posts/2024-02-11-more-multithreading.html Looking at Generating fingerprints, Molecular standardization, Conformer generation, RMSD
mmpdb 3.0, released May 2023, merged three development tracks: – create and query 1-cut med chem transformations as described in Awale et al., The Playbooks
Scikit-Mol originated during an RDKit hackathon and has gradually evolved into a tool that I looks extremely useful. Scikit-Mol is related to Scikit-learn and molecules,
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,
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