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Tag: PDB

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Hints and Tutorials Macinchem Blog Vortex Scripts

Uniprot to PDB id Vortex script

13 April 202513 April 2025 chris

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

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script for getting PDB ligand structures

6 April 20256 April 2025 chris

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

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Hints and Tutorials Macinchem Blog Vortex Scripts

Two Vortex scripts for interacting with PDB

5 April 20255 April 2025 chris

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

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Macinchem Blog Science Apps

RoseTTAFold All-Atom is published

8 March 20248 March 2024 chris

I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.

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A jupyter notebook to download ligands from PDB

24 January 202424 January 2024 chris

A previous post described Getting Ligand ID for multiple PDB files, using the PDBe API (https://www.ebi.ac.uk/pdbe/pdbe-services). The result is a csv file containing the ligand

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Another PDB tools Jupyter Notebook

22 January 202422 January 2024 chris

The Protein Data Bank (https://www.rcsb.org) is an invaluable repository of 3D biomolecular structures. As of writing the database contains 214,791 structures (X-ray, Cryo-EM and NMR)

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Hints and Tutorials Jupyter Notebook

Getting Ligand ID for multiple PDB files

21 January 202422 January 2024 chris

The Protein Data Bank (https://www.rcsb.org) is an invaluable repository of 3D biomolecular structures. As of writing the database contains 214,791 structures (X-ray, Cryo-EM and NMR)

Read More
Macinchem Blog Science Apps

MolPainter and MolSolvator

22 April 202322 April 2023 chris

MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Download multiple PDB files using a Jupyter notebook

1 April 202322 January 2024 chris

The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists

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Hints and Tutorials Other Tips

Downloading from PDB using Python

11 March 202312 April 2023 chris

The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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