We are shortly to be releasing version 3.3 of #Chem4Word see a sneak preview here
https://www.chem4word.co.uk/category/news/

So, our first NY resolution for #Chem4Word is to support multiple structure and reaction libraries. It's all very well making a free, first-class cheminformatics tool available. But we need more 𝙘𝙤𝙣𝙩𝙚𝙣𝙩.
Think back to the VHS/Betamax war. The latter was the better format, but the former won out because it had so much more content going for it.

So, our first NY resolution for #Chem4Word is to support multiple structure and reaction libraries. It's all very well making a free, first-class cheminformatics tool available. But we need more 𝑐𝑜𝑛𝑡𝑒𝑛𝑡.

So, we wrote our own editor, ACME (Advanced CML-based Molecule Editor). ACME is written completely in C#, and uses #WPF for its graphics.
This ties the editor to the Windows Desktop, but #Chem4Word is - at the moment - a Windows only application, so that restriction is moot.

Which kinda brings me to my next point: we've added yet another chemical editor to the zoo. Ideally, there should be at most two editors: one for web hosting, and another cross-platform editor for the desktop.

#Chem4Word then changed sponsors when the OuterCurve Foundation ceased. We found a new sponsor in the .NET Foundation.
But it was made plain that the licensing situation wasn't tenable in the long term.
We had to find another editor that was more compatible.
This wasn't easy.
Wikipedia lists 19 chemical editors. Virtually all the OSS ones are GPL. And none are written in C# or on the .NET Platform.
https://en.wikipedia.org/wiki/Molecule_editor

So we realised that users should create as well as consume content - if #Chem4Word itself was to grow and thrive.
We need a proper chemical editor. We settled on using the excellent ChemDoodle for Web sketcher produced by iChemLabs. They helped us to integrate this tool into Chem4Word.
This brought its own challenges. ChemDoodle is a JavaScript component and needed to be hosted. It was also #GPL, while #Chem4Word is #Apache licensed.
A lot of careful ring-fencing went on.

When we took over #Chem4Word, it didn't have a comprehensive editor. This might surprise anyone used to chemical software. But the original view was that you'd download structures as much as possible.
#Chem4Word began life as a research project, testing out two propositions:
* was #CML viable for representing chemical structures?
* could a big faceless 'corporation' embrace open-source?
'Yes' to both of those. But those answers aside, it became popular among students and educators generally.

@rapodaca @macinchem @BeilsteinInst #CML suffers from the same problem: the schema is gigantic, so those few CML tools address only part of it. #Chem4Word just scratches the surface.
However, it still doesn't explain why ChemDraw felt the need to devise their own XML-based format. Why not add custom attributes and tags to CML strictly where necessary, like we did?

@rapodaca @BeilsteinInst Try downloading #Chem4Word, drawing a reaction and then viewing the CML. You'll see what I'm getting at.

#Chem4Word 2022 (Release1) is now available, with full reaction handling!

Download it FREE from https://github.com/Chem4Word/Version3-2/releases/

#opensci #chemistry #cheminformatics #FOSS

When we first took on #Chem4Word, it didn't really have a means of creating chemistry from scratch. You could download structures from public databases. You could use the OPSIN service to build them from a name you typed in.
But you couldn't draw them

@macinchem You make a good point about querying. SDF though is a horrible format. Verbose, clunky and a pain to parse. We wrote an SDF parser for #chem4word. It was a nasty job.

@macinchem Interesting - we use SQLite databases for #Chem4Word libraries. We're currently storing structures as CML. The RDKit approach appeals, but I'd like to know more about the CML compatibility. Can it read structures as CML as well as write them?

#Chem4Word uses Chemical Markup Language, a dialect of #XML, to describe molecules. A Word document is really nothing more than a folder structure full of XML files, so it's relative easy to embed this stuff in the folder structure.
Once it's in this structure, it's possible to extract it too and analyses it - with any tools that understands XML
The magic of #Chem4Word is that it allows the chemist to manipulate and display this stuff directly from Word itself.

#Chem4Word uses Chemical Markup Language, a dialect of #XML, to describe molecules. A Word document is really nothing more than a folder structure full of XML files, so it's relative easy to embed this stuff in the folder structure.
Once it's in this structure, it's possible to extract it too and analyses it - with any tools that und3erstands XML
The magic of #Chem4Word is that it allows the chemist to manipulate and display this stuff directly from Word itself.

Welcome and thank you to my new followers! As a lot of you are chemists, or have interests that way, I thought I'd write about #Chem4Word. This a project dear to my heart for the past 8 years.
#Chem4Word is a plug-in which brings full *semantic chemistry* to Microsoft Word.
'Semantic' in this context means that the chemical information has *context*. It's not just a set of graphical drawing instructions. It actually describes molecules and now reactions.

The source code for #Chem4word is published at https://github.com/Chem4Word

The source code for #Chem4word is published at https://github.com/Chem4Word

#introduction This is the official account for #Chem4word
https://www.chem4word.co.uk/ it aims to put science tools in the hands of ordinary citizens. It's got over 500,000 downloads, which is nice.
#chemistry #science #cheminformatics

@egonw @deadlyvices There is no technical reason why we can't read from a CSV/TSV file and import structures into a word document.
For the Essentail Oils database which is distrbuted with #Chem4Word we started with a TSV from the CEVOpen project https://github.com/petermr/CEVOpen and fetched the structures direct from PubChem
In the example SDF on the FAIR web site yo show InchiKeys, again we can look these up to produce a structure