Skip to content

Macs in Chemistry

A site for chemists using Macs in Chemistry

  • Home
  • Blog
  • Hints and Tutorials
    • Hints and Tutorials
      • Applescript
      • Other Tips
      • Jupyter Notebook
      • Vortex Scripts
  • iBabel
  • Science Apps
  • Reviews
    • Reviews
    • Apple Silicon
    • Software Reviews
      • Reviews
      • Data Analysis Tools
        • Open Source Python Data Science Libraries
      • Spectroscopy
      • Open Source Cheminformatics Toolkits
  • Fortran on a Mac
    • Fortran on a Mac
    • News items

Tag: sqlite

  • Home
  • Blog
  • sqlite
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

Read More
Hints and Tutorials Jupyter Notebook Macinchem Blog Uncategorised Vortex Scripts

Searching Sqlite database from Vortex

26 February 202527 February 2025 chris

In a previous post I illustrated how to download PubChem and create a local searchable database using a Jupyter notebook. I also included a vortex/python

Read More
Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Vortex Scripts

Searching a local copy of PubChem

17 February 202524 February 2025 chris

PubChem is an invaluable source of information about 99 million molecules accessible via a website or programmatically. PubChem is an open chemistry database at the National Institutes

Read More
Applescript Hints and Tutorials Other Tips

Other ways of using the exact search

12 April 202315 February 2025 chris

A Python Script At the end of the previous page on setting up and accessing a Sqlite datasets from a Jupyter notebook there was and example of

Read More
Hints and Tutorials Other Tips Science Apps

Using sqlite for exact search

12 April 202312 April 2023 chris

Whilst on most occasions chemical searches involve substructure or similarity searches there are occasions when a simple exact match of a compound identifier (or list

Read More

Recent Posts

  • Reaction prediction
  • SureChEMBl update
  • AmberToolsd25 released
  • Using JDBC with Vortex
  • Uniprot to PDB id Vortex script
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

Twitter feed

Chris Swain Follow

Avatar
Avatar Chris Swain @macinchem ·
6 Feb

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

Reply on Twitter 1887557210101723471 Retweet on Twitter 1887557210101723471 Like on Twitter 1887557210101723471 2 Twitter 1887557210101723471
Retweet on Twitter Chris Swain Retweeted
Avatar RSC_CICAG @rsc_cicag ·
3 Feb

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

Reply on Twitter 1886346391104135489 Retweet on Twitter 1886346391104135489 2 Like on Twitter 1886346391104135489 2 Twitter 1886346391104135489
Retweet on Twitter Chris Swain Retweeted
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:

Reply on Twitter 1885405096759976175 Retweet on Twitter 1885405096759976175 6 Like on Twitter 1885405096759976175 59 Twitter 1885405096759976175
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/

Reply on Twitter 1885328215238914501 Retweet on Twitter 1885328215238914501 Like on Twitter 1885328215238914501 2 Twitter 1885328215238914501
Load More

Archives

  • May 2025
  • April 2025
  • March 2025
  • February 2025
  • January 2025
  • December 2024
  • November 2024
  • October 2024
  • September 2024
  • August 2024
  • July 2024
  • June 2024
  • May 2024
  • April 2024
  • March 2024
  • February 2024
  • January 2024
  • December 2023
  • November 2023
  • October 2023
  • September 2023
  • July 2023
  • June 2023
  • May 2023
  • April 2023
  • March 2023
  • February 2023

Categories

  • Applescript
  • Data Analysis Tools
  • Fortran on a Mac
  • Hints and Tutorials
  • iBabel
  • Jupyter Notebook
  • Macinchem Blog
  • meetings
  • Other Tips
  • Reviews
  • Science Apps
  • Software Reviews
  • Spectroscopy
  • Uncategorised
  • Vortex Scripts
  • Reaction prediction
  • SureChEMBl update
  • AmberToolsd25 released
  • Using JDBC with Vortex
  • Uniprot to PDB id Vortex script
All Rights Reserved 2024.
Proudly powered by WordPress | Theme: Fairy by Candid Themes.
We use cookies to ensure that we give you the best experience on our website. If you continue to use this site we will assume that you are happy with it.Ok