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Author: chris

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Using JDBC with Vortex

24 April 202524 April 2025 chris

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

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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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Hints and Tutorials Jupyter Notebook Macinchem Blog Software Reviews

BitBirch update

10 April 202510 April 2025 chris

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

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Macinchem Blog Other Tips

MayaChemTools Updated

9 April 202518 April 2025 chris

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

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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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Hints and Tutorials Macinchem Blog

Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery

31 March 202531 March 2025 chris

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

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Macinchem Blog meetings

 Cambridge Cheminformatics Meeting on 23 April 2025

31 March 202531 March 2025 chris

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

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Macinchem Blog Uncategorised

UK researcher high performance computing facilities: spring 2025

25 March 202525 March 2025 chris

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

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Macinchem Blog meetings

Researcher Collaborations Grant

18 March 202525 March 2025 chris

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

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Recent Posts

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  • OpenADMET Challenge
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  • ChEMBL 36 is out
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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

    https://macinchem.org/2025/10/08/use-the-foundation-models-framework-to-access-the-on-device-llm-that-powers-apple-intelligence/
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    OpenADMET Challenge

    https://macinchem.org/2025/10/05/openadmet-challenge/
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    MayaChemTools updated

    https://macinchem.org/2025/10/02/mayachemtools-updated-3/
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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

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    BindFlow

    https://macinchem.org/2025/09/29/bindflow/

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