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
Year: 2024
Just thought I would mention that the 3 speakers for the next Cambridge Cheminformatics Network Meeting 21 Feb 2024 meeting have now been finalised so
I’m always delighted to highlight the efforts of small independent scientific software developers who support MacOS, iOS etc. I wrote iBabel because it was something
As many suggested one of the first uses of the Apple Vision Pro would be education, Complete HeartX allows exploration of 3D models of the
An interesting post from Apple, the open source first release of Pkl (pronounced Pickle), a programming language for producing configuration. There is an introductory blog post
The Apple Vision Pro could be an interesting device for a variety of areas of science. The first I’ve heard of is CellWalk that allows
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
Flare a computer assisted drug design tool from Cresset, in combines an intuitive interface to molecular visualisation, structure-activity analysis and molecular docking with a python
A previous post described Getting Ligand ID for multiple PDB files, using the PDBe API (https://www.ebi.ac.uk/pdbe/pdbe-services). The result is a csv file containing the ligand
A previous post described Getting Ligand ID for multiple PDB files, using the PDBe API (https://www.ebi.ac.uk/pdbe/pdbe-services). The result is a csv file containing the ligand