This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to
Category: Macinchem Blog
The blog for the website
I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter
I’m sure many people have used ChEMBL at some point or other and it is great to see a 15 year celebration. it is also
The latest (6th) Cache challenge has been released. The target is SETDB1 Participants are asked to find molecules occupying one or multiple subcavities of the
UCSF ChimeraX version 1.8 has been released, and can be downloaded here. https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – show worm depictions of attribute values (B-factor, conservation,
Another molecule viewer, MolX viewer from Genophore is an intuitive biomolecule and small molecule viewer. https://genophore.com/app/protein_structures/standalone_molx/ The standalone viewer is pretty fully featured, but there
This weeks WWDC gave details of upgrades to the various operating systems. Great to see the calculator make it to the iPad at last, the
The ICM-Pro + VLS software has undergone significant updates and improvements in its built-in functionalities for modeling, docking, GUI, and visualization. These enhancements include pre-built
An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice
Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.