There was an interesting publication from the Todd group at UCL on Chemrxiv “Idler Compounds: A Simple Protocol for Openly Sharing Fridge Contents for Cross-Screening”
Tag: python
It is that time of the year when Royal Society of Chemistry membership forms arrive in the letterbox. Most people don’t join any of the
The excellent MayChemTools has been updated MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs. The
Binding free energy calculations are challenging so always good to efforts in this area https://www.biorxiv.org/content/10.1101/2025.09.25.678545v1 We present BindFlow, a Python-based software for automated absolute binding
An interesting post from Nvidia. nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting,
The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort
A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data
If you have been trying to access patent data via SureChEMBL recently you will be very aware that the team have been struggling to provide
The previous scripts have allowed the user to get more information about a PDB entry and to import the ligand structures. This script allows the
I’ve written a comparison of various clustering tools including BitBirch. A recent preprint [DOI] has illustrated BitBIRCH Clustering Refinement Strategies. In this Application Note we