@jwmay

Senior Software Engineer @nmsoftware

 Cambridge
Joined February 2009
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149Media
Pistachio 2023Q4 is out with 19.17M reactions (6.1M unique). An increase of 3M+ reactions is due to improvements in the reaction extraction tools. - Python module to read/write the Pistachio JSON - New Atmosphere Role nextmovesoftware.com/pistach… #chemistry #reactions
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Pistachio 2023Q3 is now available: - 16M+ reactions extracted from patents - 12.4M+ recognised by NameRxn with 2,200+ classes - Select/download results as SMILES or RDfile - Improved support for loading in-house/CRO reactions - Quality indication/flag nextmovesoftware.com/pistach…
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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/…
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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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Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld nextmovesoftware.com/talks/M…
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John Mayfield retweeted
Connor W. Coley@cwcoley5 Jul 2023
See our new perspective in JCIM on successful data sharing initiatives in chemistry and the implications for organic reaction data and the Open Reaction Database: pubs.acs.org/doi/10.1021/acs… (with @StevenKearnes and Rocío Mercado)

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data

Abstract. The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applicat

pubs.acs.org
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Roger's slides from his #shef2023 talk are now available on our website: nextmovesoftware.com/talks.h…
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Roger is presenting last thing tomorrow on advances in Arthor's speed. Here is a teaser with the side-by-side before/after of the Similarity Search on Zinc22 (35 billion): youtube.com/watch?v=PtKkS6OX… #shef2023
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Come see Poster 14: Sketchy Sketches II: Advances in extracting reaction information. PDF: nextmovesoftware.com/posters… #shef2023
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Demonstration of Similarity searching 35 billion molecules using Arthor Round Table (distributed search). Currently clocks in around ~13.3B FP/s. youtube.com/watch?v=brxp1x2N… More details on Arthor: nextmovesoftware.com/arthor

Arthor Round Table - Similarity Searching 35 Billion Compounds

Arthor Round Table allows the distribution of a search across multi...

youtube.com
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Smarts for Dummies Part II baoilleach.blogspot.com/2023…
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John Mayfield retweeted
Chris Swain@macinchem29 Jan 2023
Cambridge Cheminformatics Meeting, 4pm 8 Feb at CCDC. macinchem.org/blog/files/cf2… #cheminformatics #compchem
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conda build...
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Arthor v3.5 - efficient structure search tools + Different similarity measures + Improved indexing speed + cis/trans query expressions: "C/C=C\,/C" + PostgreSQL 14/15 support + much more More info: nextmovesoftware.com/arthor
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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.
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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
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Here are the slides for my RDKit UGM 2022 talk (currently presenting): nextmovesoftware.com/talks/M…
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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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First run through of tomorrow's talk - 29min 52 secs 😬
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