Sometimes when I’m comparing multiple datasets I end up with 10-20 different Vortex workspaces, for example if I’m comparing commercial screening collections from different vendors.
Tag: cheminformatics
Fabulous blog post from Greg Landrum, Includes a tutorial on installing PostgreSQL and the cartridge with conda. This post shows how to use the RDKit
I published a page describing a Vortex script for category analysis that I wrote a while back but I thought I’d mention it because I’m
The next Meeting: 13 November 2024, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom) full details here. Programme My Learnings From Starting Standigm, a Leading
We have just got the results of the feedback from the 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry held at Churchill College in September.
The 2024.09.1 version of the RDKit was released on the 27th of September and is available via condo-forge (https://anaconda.org/conda-forge/rdkit). Some info on what is new
Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
The next Hot Topics online meeting Thursday 21st November, 2024 (UK afternoon). The role of laboratory automation in pharmaceutical research and development is continually expanding,
You are cordially invited to our next Cambridge Cheminformatics Meeting (as well as all future ones), which we have run for 10+ years now, usually
The main additions to chemfp 4.2 are: Chemfp supports macOS but pre-compiled macOS distributions are not available. Detailed instructions for building from source are available