NextMove Software

We are always on the lookout for bright and talented people who know their way around chemical data. We're currently looking for a Software Engineer to join our team in Cambridge UK. nextmovesoftware.com/SoftwareEngine…

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/pistachio.html #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/pistachio.html

Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld nextmovesoftware.com/talks/Mayfield…

Roger's slides from his #shef2023 talk are now available on our website: nextmovesoftware.com/talks.html

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=PtKkS6… #shef2023

Ingvar is also presenting a poster on Tautomer standardisation, Poster 12: nextmovesoftware.com/posters/Lagers… #shef2023

John's (remote) talk on the Inorganic Stereochemistry Ecosystem is available here: nextmovesoftware.com/talks.html

@salmon_shitake Pistachio is an extension of the "USPTO" set (CC-Zero) with up to date data and sketches: nextmovesoftware.com/blog/2014/02/2…

@nmsoftware Would you release an open-source public version of nextmovesoftware.com/pistachio.html dataset ?

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=brxp1x… More info: nextmovesoftware.com/arthor

The NextMove Software bandits in Lego

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=brxp1x… 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/pistachio.html

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

Here are the slides for my RDKit UGM 2022 talk (currently presenting): nextmovesoftware.com/talks/Mayfield…

Pistachio v2022Q4 is now available: - 14.79M reactions extracted from patents - 11.29M recognised by NameRxn with 2,000+ classes

Roger and Delia (re)visiting cheminformatics "hallowed ground"

Roger's slides from yesterdays @RSC_CICAG conference are now available online: nextmovesoftware.com/talks.html

Roger's slides for his ICCS on searching ultra-large databases are available here: nextmovesoftware.com/talks.html #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/hazelnut