Count F.P. Morgan @ecfp.bsky.social · 20/08/2026does any have the tenderbutton/dylan stiles archive in one place? #chemsky #chemchat There's a lot mirrored on archive.org but it would be great to have it fast, searchable and ideally complete somewhere 201
Count F.P. Morgan @ecfp.bsky.social · 30/07/2026now with fixed stereochemistry, easy installation via pip and large validation (99.998% roundtrip success on chembl) github.com/dehaenw/blincsgithub.comGitHub - dehaenw/blincs: Breadth-first Line Notation for Chemical StructuresBreadth-first Line Notation for Chemical Structures - dehaenw/blincs 000
Count F.P. Morgan @ecfp.bsky.social · 30/03/2026new preprint, enjoy filtering and generating molecules! chemrxiv.org/doi/full/10....chemrxiv.orgLACAN: Leveraging adjacent co-occurrence of atomic neighborhoods for molecular scoring and generation Authors | ChemRxivLACAN (Leveraging Adjacent Co-occurrence of Atomic Neighborhoods) is a bond-level statistical scoring function and filter based on adjacent atomic environment co-occurrence. When integrated into evolutionary search it enables chemically constrained ... 000
Count F.P. Morgan @ecfp.bsky.social · 09/02/2026sad to see the low success rates of MSCA this year, with many excellently rated projects not meeting the unusually high funding threshold. wonder if the big increase in applications is due to the decline of american science funding and prestige 020
Reposted by Count F.P. MorganManas Mahale @manasmahale.bsky.social · 31/12/2025literally no one asked, but I started a newsletter. it’s called "This Week In Cheminformatics" (very original, I know). First issue is out now. have a read and a very happy new year ! thisweekincheminformatics.substack.com/p/one #cheminformatics 031
Count F.P. Morgan @ecfp.bsky.social · 18/12/2025using 1999bit fingerprints so fits in the <2000 ft tabpfn limit. feels dirty 000
Count F.P. Morgan @ecfp.bsky.social · 17/11/2025need this custom hat i found on the Ken Houk group website #chemsky 0160
Count F.P. Morgan @ecfp.bsky.social · 07/10/2025CADD milestone for me: glad to have our first compounds in the PDB (virtual screened by our team during CACHE#3) : 7HQH, 7HQM, 7HQL, 7HQE, 7HPL, 7HPS, 7HQ5, 7HQO, 7HQP, 7HPY, 7HPX, 7HQ8 000
Count F.P. Morgan @ecfp.bsky.social · 14/09/2025sometimes, you simply require thousands of unique SMILES for the same molecule (e.g. teaching a language model to pretend it's a graph based model instead). A prototype of the trivial "solution" to this problem using disconnected atoms dialect of SMILES is here now: github.com/dehaenw/ultr...github.comGitHub - dehaenw/ultra_enumerate: enumerate a large amount of rdkit valid SMILES.enumerate a large amount of rdkit valid SMILES. Contribute to dehaenw/ultra_enumerate development by creating an account on GitHub. 020
Reposted by Count F.P. MorganGreg Landrum @greglandrum.bsky.social · 17/07/2025Today's #RDKit blog post is a heartfelt plea for clearer communication. greglandrum.github.io/rdkit-blog/p...greglandrum.github.ioPlease stop saying “The Tanimoto similarity is” – RDKit blogA simple tip to explain what you actually did 2316
Count F.P. Morgan @ecfp.bsky.social · 22/06/2025out now in JCIM pubs.acs.org/doi/10.1021/...pubs.acs.orgCACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13AbstractA critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-1... 000
Count F.P. Morgan @ecfp.bsky.social · 12/05/2025A rare pic of Taffee Tanimoto (of Tanimoto similarity fame) in front of the classroom ca 1966. Source: web.archive.org/web/20040906... 000
Count F.P. Morgan @ecfp.bsky.social · 02/05/2025One for the #Alphafoldogy lovers: Reproducible severe ligand hallucination that commonly occurs in AF3-likes: cyclohexane to benzene Boltz (1.0.0) input >A|smiles C1CCCCC1CCN(C1CCCCC1)CC1CCCCC1 output in the pic below 010
Count F.P. Morgan @ecfp.bsky.social · 25/04/2025just sneakily registered for the #ICCS2025 , looking forward to impressing everyone except dutch people by impeccably pronouncing noordwijkerhout in verkavelingsvlaams 000
Count F.P. Morgan @ecfp.bsky.social · 15/03/2025Baseline approaches in the @polarishub.io x ASAP discovery x OpenADMET challenge (in advance of next week's leaderboard...) molecular.beauty/blog/2025/03...molecular.beauty”Baseline approaches in the Polaris challenge”Molecular property prediction has a serious bottleneck: data. Commonly used benchmark data have various problems as talked about at length elsewhere. One organization which is trying to tackle this pr... 010
Count F.P. Morgan @ecfp.bsky.social · 07/03/2025glad to be on the CACHE #2 preprint chemrxiv.org/engage/chemr...chemrxiv.orgCACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target... 010
Count F.P. Morgan @ecfp.bsky.social · 02/03/2025Chemical space(s) molecular.beauty/blog/2025/03...molecular.beautyChemical space(s)An interesting perspective on “Chemical Space” was penned by Jean-Louis Reymond recently, titled “Chemical space as a unifying theme for chemistry”. Reymond argues for a total, unifying “Chemical Spac... 030
Count F.P. Morgan @ecfp.bsky.social · 22/02/2025The "FedEx arrow" of cheminformatics is the arrow in the letter D in the RDKit logo... 000
Reposted by Count F.P. MorganKarel "CaCO3" Berka @krapnik.bsky.social · 26/01/2025Tomorrow starts the 8th Advanced in Silico Drug Design Workshop #8ADD www.kfc.upol.cz/8add organized by Pavel Polishchuk from IMTM LF UP, me from @fchupol.bsky.social, our colleagues, and students and supported by @elixircz.bsky.social .kfc.upol.cz8th Advanced in silico Drug Design workshop 2025 – Katedra fyzikální chemie 172
Count F.P. Morgan @ecfp.bsky.social · 07/01/2025is there currently an active leaderboard (guacamol style) for molecular generators? 000
Count F.P. Morgan @ecfp.bsky.social · 13/12/2024ironic that the thing that might save us from from the mirror germ apocalypse is gonna be an L-ala-L-ala mimic beta lactam 000
Count F.P. Morgan @ecfp.bsky.social · 12/12/2024RIP to a giant chem-bla-ics.linkedchemistry.info/2024/12/08/r...chem-bla-ics.linkedchemistry.infoRichard L. ApodacaIf you are into openscience chemistry or chemistry blogging, then you probably heard of Rich Apodaca’s Depth-First blog. Rich started blogging in 2006 but this is not how I discovered his work origina... 000
Count F.P. Morgan @ecfp.bsky.social · 10/12/2024we (#1715) placed 5th in the #CACHE3 challenge! (a lot of hits, but penalized due to novelty) As a cheminformatician, I love to see successful near neighbor behavior. Congrats to all involved and congrats to the 7-deazapurine and pyrimido[4,5b]indole scaffold. cache-challenge.org/results-cach...cache-challenge.orgResults of Cache Challenge # 3 | CACHEAccelerating the impact of AI-driven Drug Discovery 000
Count F.P. Morgan @ecfp.bsky.social · 29/11/2024saw a cool tanimoto synonym in a prez today called IOU (intersection over union) 000
Count F.P. Morgan @ecfp.bsky.social · 18/11/2024The world's simplest ECFP implementation: github.com/dehaenw/worl... #chemsky #cheminformaticsgithub.comGitHub - dehaenw/world-s-simplest-ECFP: the world's simplest ECFPthe world's simplest ECFP. Contribute to dehaenw/world-s-simplest-ECFP development by creating an account on GitHub. 171
Reposted by Count F.P. MorganGreg Landrum @greglandrum.bsky.social · 22/10/2024Save the date: I'm happy to announce that the 2025 RDKit UGM will take place in Prague, Czechia from 10-12 September. The organizers are Martin Šícho and Daniel Svozil from the University of Chemistry and Technology in Prague. Registration details will follow early next year. 05022
Count F.P. Morgan @ecfp.bsky.social · 16/11/2024great to join this #atom centered local neighborhood. #chemsky #MyFirstSkeet 030
![A black hat with an illustration of the transition state of the 6+4 cycloaddition between tropone and dimethylfulvene, and a black beanie that reads "55 years of the [6 + 4] reaction"](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:vyc7btogzsuabjp5bmcgfdg5/bafkreibfz5stv4z7d5g2rijtx6kpj3jpi4yiov4qaryhxxfx4hzmuwa3mq)
