Flare V9 is now released, bringing exciting updates, including full integration of Spark™, Cresset’s bioisostere replacement solution. New and enhanced scientific features in Flare include
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
ORCA 6.0 was released to the public on July 25th, 2024. ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the
I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.
The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate
The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular
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
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
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