The launch of Chem4Word

I spoke last week at the spring meeting of the ACS in San Francisco about Chem4Word (well, at least we can still call the project that even though the product actually goes by the much catchier “Chemistry Add-in for Word”). The talk was the day after Alex Wade, Peter and I had officially announced the launch. The talk went down well and was captured on video which will be available soon. I’ll also get my slide deck online.

Since then I have been on holiday – driving up the coast (via Sonoma) to Seattle for the external research symposium at Microsoft – so have been out of contact. On reconnecting to WiFi (bless it) I am delighted to find that the add-in has been downloaded 27,000 times in the first week. Oh my!

I am going to be heading up the project when it goes open source (we are expecting this to happen in a couple of weeks and it will be available here) so I’m delighted to find so much interest out there and, of course, so many potential developers.

However, mostly the reason for this entry is to make sure that I commit myself publicly to writing up a list of TODOs for the project and where we see it going in the short to medium term. I would try to look far into the future but we all know that whatever I come back with will certainly come back to haunt me.

So there you have it. My commitment in print. It is for my own good; when I get back to Cambridge I am definitely going to have to hit the ground running. How exciting”

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5 Responses to The launch of Chem4Word

  1. Randy K says:

    Not sure if you can help, but my group is interested in using Chem4Word, but I’m looking for a relativity easy way to find CMLLite files of chemicals to import into Chem4Word before trying a beta test.

    I’ve gotten as far as finding a chemical at pubchem, converting the xml file to cml with OpenBabel, but seem to be stuck on converting that to CMLLite?

    I’m not a chemist or chemical engineer (maybe that’s the main problem? ;), just an IT guy, but there seems to be very little info on CMLLite.

    Could you point me in the right direction?

    Thanks

    • jat45 says:

      @Randy – CMLLite is CML but it is more strictly defined in some areas, for example an <atomArray> must contain one or more <atom>s in CMLLite whereas no such restriction is enforced in CML. We are currently writing a paper on CMLLite explaining the new approach so hopefully you will find more answers there.

      When the code (finally) goes Open Source (we are working on this at the moment) you will see that we have added an “import from PubChem” button so you will be able to get access to millions of molecules in CMLLite. We are also hoping that the community will help develop converters from other formats so we can import those. Incidentally, in my opinion no one should have to see the underlying XML/CML or for that matter any data format – certainly most chemists don’t want to be bothered by them.

      In the interim I will post a zip file containing several hundred molecules up here in the next couple of days. I hope these will help and thanks for the interest.

      • jat45 says:

        Just to let you know – I haven’t forgotten about posting a load of CML files here but I realised I don’t have them out here with me (I am in Seattle at the moment). Expect them on Monday or Tuesday UK time.

        Joe

      • jat45 says:

        As promised, here is a zipped collection of molecules in CML for people to play with.

  2. […] funding, AFAIK, and relies on community support. Now, Chem4Word was released earlier this month, as announced by Joe, and I just heard from Jim about it now being opensourced (and Peter blogged it too). […]

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