Senior Software Engineer @nmsoftware
Joined February 2009
- Tweets 1,259
- Following 165
- Followers 431
- Likes 579
149 Photos and videos
John Mayfield retweeted
4 Jan 2024
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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John Mayfield retweeted
2 Oct 2023
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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22 Aug 2023
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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17 Aug 2023
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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John Mayfield retweeted
13 Aug 2023
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
5 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)
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John Mayfield retweeted
27 Jun 2023
Roger's slides from his #shef2023 talk are now available on our website: nextmovesoftware.com/talks.h…
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John Mayfield retweeted
20 Jun 2023
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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19 Jun 2023
Come see Poster 14: Sketchy Sketches II:
Advances in extracting reaction information. PDF: nextmovesoftware.com/posters…
#shef2023
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John Mayfield retweeted
8 Feb 2023
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
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John Mayfield retweeted
29 Jan 2023
Cambridge Cheminformatics Meeting, 4pm 8 Feb at CCDC. macinchem.org/blog/files/cf2… #cheminformatics #compchem
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John Mayfield retweeted
14 Nov 2022
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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3 Nov 2022
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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3 Nov 2022
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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3 Nov 2022
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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12 Oct 2022
Here are the slides for my RDKit UGM 2022 talk (currently presenting):
nextmovesoftware.com/talks/M…
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12 Oct 2022
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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