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Month: April 2023

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Hints and Tutorials Macinchem Blog

PyScript

29 April 202329 April 2023 chris

This looks an interesting project, run python in your HTML. PyScript is a framework that allows users to create rich Python applications in the browser

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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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Macinchem Blog Science Apps

alvaScience updates

20 April 202322 April 2023 chris

alvaBuilder v1.0.10: alvaDesc v2.0.16: alvaModel v2.0.8: alvaMolecule v2.0.6: alvaRunner v2.0.8:

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Macinchem Blog Science Apps

UCSF Chimera update

15 April 202315 April 2023 chris

A new production release of UCSF Chimera (version 1.17) is available: https://www.rbvi.ucsf.edu/chimera/download.html Updating to 1.17 is required to continue to use the following tools: BLAST

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Hints and Tutorials Jupyter Notebook Other Tips

Structure-based searching SQLite database

12 April 202318 February 2025 chris

The previous couple of pages described creating a SQLite database using the Terminal https://macinchem.co.uk/2023/04/12/using-sqlite-for-exact-search/ and then running exact searches from a Jupyter notebook, python script or ChemDraw

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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

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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

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Other Tips

Datamol.io

11 April 202311 April 2023 chris

In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook https://colab.research.google.com/github/PatWalters/practicalcheminformaticstutorials/blob/main/mlmodels/QSARin8lines.ipynb. I thought I’d also mention other tools available from

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Applescript Hints and Tutorials

Print Folder Contents Applescript

10 April 202326 October 2023 chris

I recently needed a list of all files in a particular folder, actually the folder contained sub-folders also containing files. This tedious task becomes trivial

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Applescript Hints and Tutorials

Comparing Version Numbers

10 April 202310 April 2023 chris

I’m in the process of updating iBabel and one of the things I’m adding is the option to use some of the newer tools now

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

πŸ“… 12th November 2025
πŸ“ Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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