Senior Software Engineer @nmsoftware
Cambridge
Joined February 2009
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- Followers431
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@AmazonHelp Order from 8th Dec, part of it is "stuck in fulfilment", card has been charged. Spoken to CS 4 times and each agent says they can't do anything and have requested a cancellation that will be 48 hours. Nothing happened. Is there a way to get better support?
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The ChemistryDevelopmentKit (CDK) Java chemistry toolkits v2.9 is out!
- More reaction arrow types
- Multi-step Reaction SMILES extension/depiction
- Universal (InChI) SMILES for large molecules
- Better abbreviations
#cheminformatics #CDK #Java
Info: github.com/cdk/cdk/releases/…
Great week of fun meeting old/new friends and presenting at #ACSFall2023, now time for a gin and bit of “light” reading before the flight… 🤣
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Come see Poster 14: Sketchy Sketches II:
Advances in extracting reaction information. PDF: nextmovesoftware.com/posters…
#shef2023
@acvaucher just watched you recent talk, "bad" representations are not always miss-extractions but can be sketch vs text (drew vs wrote) and many bad systematic names. We could do better a flagging the more dubious ones (ambiguous conn.). Always happy to fix these upstream too
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@peter_ertl Where is the best place to report JSME bugs/issues, the GitHub doesn't seem very active. I've found that setAtom does not always trigger events correctly when using the keyboard. youtube.com/watch?v=2-Qey2ct…
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Arrow display now live on @cdk depict (dev). You can change the default with a drop down box or use a Data-Sgroup (via CXSMILES) to specify it.
Oh an you can now turn off the nitro group dative bonds... options are Always, Metals (default), Never. For @baoilleach and others :-)
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Fun quick patch last night, additional reaction arrow types: github.com/cdk/cdk/pull/927. Now to work out how to get these into to CDK depict
@uspto Where is best to contact about issues with the bulk data site? It seems recently something was reconfigured/updated and it stopped accepting HTTP byte range requests. This prevents efficient access to single patents, the HTTP headers still indicate byte ranges allowed
@baoilleach how was your security queue? Got ages before my flight but so far 1hr plus
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Here are the slides for my RDKit UGM 2022 talk (currently presenting):
nextmovesoftware.com/talks/M…
Thought I'd only been to 3 RDKit UGM's but seeing the list I think it's 6: Cambridge, Basel, Cambridge, 2x Virtual, Berlin
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@virginmedia Trying to book and engineer for broadband that stop working and your website is shocking! Continually going through the check and get stuck on blank pages. Useless
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@dr_greg_landrum can you remember who presented the the improved CPK colors for 2D at the RDKit UGM? Thought it was Paolo but couldn’t find it in the slides. Thanks
