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
Year: 2025
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
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 new release contained three new python
The two previous vortex scripts used the PBD id to download information about a biomolecular structure structure from the Worldwide Protein Data Bank. The second
The Worldwide Protein Data Bank collects, organises and disseminates data on biological macromolecular structures. The wwPDB Partners are: PDBe, RCSB PDB, PDBj, BMRB, EMDB. Currently the PDB contains over
Whilst there are a number of chemistry aware spreadsheets Vortex, Stardrop, Datawarrior, InstantJChem, molsoft etc. many people still use Excel or Google sheets. Vexo is
Programme A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery Layla Hosseini-Gerami, Ignota Labs https://www.ignotalabs.ai Targeting the
This opportunity provides an open and flexible route to computational support for high quality projects across the entire UK Research and Innovation (UKRI) remit. Details
RSC Researcher Collaborations Grant enables researchers to establish and develop national, international, interdisciplinary and cross-sector collaborations and networks. RSC members can apply for funding to
Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups