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More cheminformatics from quarantine: reaction transforms and atomic Bayesians
Further to yesterday’s post about making model resources for COVID-19 available online, the resource page now shows the reaction transforms used to propose potential new candidates, as well as atom...
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Adding in anti-viral model for COVID-19 predictions
A newly available collection of antiviral structures from Chemical Abstracts has been made available, and has now been shoehorned into a model that can be used online to evaluate potential antiviral...
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Online mixtures demo, with MInChI generator
Drawing chemical mixtures can be done online, with a conversion feature to generate Mixtures InChI (MInChI) notation. Pseudomixtures from Molfiles are now enumerated automatically when pasted in. The...
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Coordination InChI for inorganics: now with stereochemistry
About a year ago I described the results of a preliminary project to scope out the possibility of making the InChI identifier play nice with inorganic & organometallic complexes. There’s now a...
View ArticleMixtures: a collection of online presentations
In the spring of 2021, writing from the comfort of my home office, it’s hard to even remember what it’s like to pack my bags and head out to stand in front of a room and tell people about what I’ve...
View ArticleCall for papers: cheminformatics workflows
The Journal of Cheminformatics is organising a Special Collection entitled “Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows” which encourages researchers to publish their...
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WebMolKit Sketcher
After much procrastination, there’s an updated demo of the WebMolKit sketcher on the main home page for Molecular Materials Informatics. The sketcher is open source, runs on any web platform, and has...
View ArticleWebMolKit: now with Apache for all
WebMolKit is a cheminformatics library that I’ve been working on for a long time: it runs on all kinds of JavaScript engines (browsers, desktop via Electron, command line via NodeJS). Its flagship...
View ArticleBioAssay Express is now open source
11 September 2023 The BioAssay Express is being released as an open source project, under the Apache 2.0 license. The short description of this license is that it is permissive, and essentially the...
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Molecule rendering: the small things
And also happy 2024 to everyone, I haven’t been writing much lately on account of juggling work and family life. The topic of this post is two aesthetic molecule drawing improvements that could be...
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