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,
Category: Hints and Tutorials
Tutorials, Hints, Tips and Tricks
A recent excellent blog post highlighted the use of a KNIME workflow. KNIME https://www.knime.com is a workflow platform that can be used for many cheminformatics
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
When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
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 processing
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
Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from
JDBC, which stands for Java Database Connectivity, is a Java API that allows Java applications to interact with relational databases. There are JDBC drivers for most
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