Innovative software for difficult problems: chemical text-mining, ELN analysis, reaction naming, biological structure perception, and more!
Cambridge UK
Joined September 2013
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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
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…
Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld
nextmovesoftware.com/talks/M…
Roger's slides from his #shef2023 talk are now available on our website: nextmovesoftware.com/talks.h…
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
Ingvar is also presenting a poster on Tautomer standardisation, Poster 12: nextmovesoftware.com/posters…
#shef2023
Come see Poster 14: Sketchy Sketches II:
Advances in extracting reaction information. PDF: nextmovesoftware.com/posters…
#shef2023
John's (remote) talk on the Inorganic Stereochemistry Ecosystem is available here: nextmovesoftware.com/talks.h…
First day of our InChI Workshop on Inorganic Stereochemistry finished...so many great talks....thank you to all contributors!
@InChI_Trust @VolkswagenSt @NFDI4Chem @BioInorgChem_UW @PeONor @nmsoftware @ACDLabs #FAIRdata #chemoinformatics
Pistachio is an extension of the "USPTO" set (CC-Zero) with up to date data and sketches: nextmovesoftware.com/blog/20…
Arthor Release 3.6 - efficient chemical search
Key features:
- Multipart indexes, theoretical scaling to a trillion molecules
- Automatic index sharding
- Faster FP index generation, ~1B per minute
Multipar index demo:
youtube.com/watch?v=brxp1x2N…
More info:
nextmovesoftware.com/arthor
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
Matsy Release v1.2 - Tools for Matched Series Analysis
- Include source code, previously releases were binary only
- Now possible to build using OEChem or @RDKit_org
- Support larger molecule ids
- WebApp UI improvements and bug fixes
More info: nextmovesoftware.com/matsy
Pistachio 2022Q4 Release:
- 15+ million reaction details (4.75M unique)
- 11.5 million named reactions (NameRxn)
- Update storage backend to PostgreSQL v15
nextmovesoftware.com/pistach…
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
NextMove Software retweeted
Here are the slides for my RDKit UGM 2022 talk (currently presenting):
nextmovesoftware.com/talks/M…
Pistachio v2022Q4 is now available:
- 14.79M reactions extracted from patents
- 11.29M recognised by NameRxn with 2,000+ classes
Roger's slides from yesterdays
@RSC_CICAG conference are now available online: nextmovesoftware.com/talks.h…
Roger's slides for his ICCS on searching ultra-large databases are available here: nextmovesoftware.com/talks.h… #2022ICCS
HazELNut - ELN extraction and reaction processing tools
- 2,058 reactions named
- Python bindings for Conda
- Build compatibility with RDKit 2022_03_01
nextmovesoftware.com/hazelnu…
