Install roshambo2 to pixi env #memo #cheminformatics #RDKit
Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and…
Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and…
Install roshambo2 to pixi env #memo #cheminformatics #RDKit
Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and the code is available under MIT lisence.Article In this article arthors shows performance of ROSHAMBO2 on Gaming GPU.
iwatobipen.wordpress.com
November 9, 2025 at 7:25 AM
Install roshambo2 to pixi env #memo #cheminformatics #RDKit
Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and…
Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and…
BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github.com :
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #BeilsteinCheminfoLabs #BChemXtract
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #BeilsteinCheminfoLabs #BChemXtract
November 5, 2025 at 2:02 PM
BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github.com :
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #BeilsteinCheminfoLabs #BChemXtract
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #BeilsteinCheminfoLabs #BChemXtract
BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github:
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #fairdata #fairchemistry #Cheminformatics #github #beilsteincheminfolabs #bchemxtract
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #fairdata #fairchemistry #Cheminformatics #github #beilsteincheminfolabs #bchemxtract
November 5, 2025 at 2:00 PM
BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github:
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #fairdata #fairchemistry #Cheminformatics #github #beilsteincheminfolabs #bchemxtract
🔗 https://github.com/Beilstein-Institut/BChemXtract
#openscience #opensource #fairdata #fairchemistry #Cheminformatics #github #beilsteincheminfolabs #bchemxtract
Opportunity for computational chemist at Inductive Bio (USA: New York City, San Francisco, or Boston) #CompChem #cheminformatics #ADMET #ChemJobs #chemsky 🧪
www.inductive.bio/careers?ashb...
www.inductive.bio/careers?ashb...
We're Hiring | Inductive Bio
Inductive Bio is accelerating small molecule drug discovery with cutting-edge AI and proprietary data. Join our fast-growing team backed by top investors like a16z and Lux.
www.inductive.bio
October 23, 2025 at 6:14 AM
Opportunity for computational chemist at Inductive Bio (USA: New York City, San Francisco, or Boston) #CompChem #cheminformatics #ADMET #ChemJobs #chemsky 🧪
www.inductive.bio/careers?ashb...
www.inductive.bio/careers?ashb...
Opportunity to support/implement molecular dynamics and free energy-based approaches to #DrugDiscovery at Qubit Pharmaceuticals (Paris France) #MD #CompChem #cheminformatics #EUChemJobs #chemsky 🧪
qubitpharmaceuticals.teamtailor.com/jobs/6629177...
qubitpharmaceuticals.teamtailor.com/jobs/6629177...
Research Scientist in Molecular Dynamics (M/F) - Qubit Pharmaceuticals
Qubit Pharmaceuticals is a French-American deeptech startup, focusing on discovering novel molecules for complex targets in healthcare and materials science. We leverage proprietary molecular simul...
qubitpharmaceuticals.teamtailor.com
October 20, 2025 at 7:24 AM
Opportunity to support/implement molecular dynamics and free energy-based approaches to #DrugDiscovery at Qubit Pharmaceuticals (Paris France) #MD #CompChem #cheminformatics #EUChemJobs #chemsky 🧪
qubitpharmaceuticals.teamtailor.com/jobs/6629177...
qubitpharmaceuticals.teamtailor.com/jobs/6629177...
#Biosynfoni #molecular #fingerprint
#naturalproducts #discovery
Congrats 👏 🙌 🎉 to Lucina-May Nollen for publishing her MSc Thesis in the Journal of Cheminformatics! 😎
Find out more about our fingerprint in the link here below 👇, and consider using it!
www.linkedin.com/posts/lucina...
#naturalproducts #discovery
Congrats 👏 🙌 🎉 to Lucina-May Nollen for publishing her MSc Thesis in the Journal of Cheminformatics! 😎
Find out more about our fingerprint in the link here below 👇, and consider using it!
www.linkedin.com/posts/lucina...
#naturalproducts #cheminformatics #biosynthesis #machinelearning #molecularrepresentation #research #biosynformatics #biosynfoni | Lucina-May Nollen
Through what lens should our models view molecules?
In cheminformatics, we mostly train our tools using molecular descriptors developed for property and bioactivity prediction. But within Natural Pro...
www.linkedin.com
October 19, 2025 at 7:06 PM
#Biosynfoni #molecular #fingerprint
#naturalproducts #discovery
Congrats 👏 🙌 🎉 to Lucina-May Nollen for publishing her MSc Thesis in the Journal of Cheminformatics! 😎
Find out more about our fingerprint in the link here below 👇, and consider using it!
www.linkedin.com/posts/lucina...
#naturalproducts #discovery
Congrats 👏 🙌 🎉 to Lucina-May Nollen for publishing her MSc Thesis in the Journal of Cheminformatics! 😎
Find out more about our fingerprint in the link here below 👇, and consider using it!
www.linkedin.com/posts/lucina...
Opportunity in computer-aided drug design at Johnson & Johnson (USA: San Diego CA/Spring House PA) ref: R-036349 #CADD #cheminformatics #CompChem #ChemJobs #chemsky 🧪
www.careers.jnj.com/en/jobs/r-03...
www.careers.jnj.com/en/jobs/r-03...
Senior Scientist, Computer-Aided Drug Design (CADD) - In Silico Discovery
At Johnson & Johnson, we believe health is everything. Our strength in healthcare innovation empowers us to build a world where complex diseases are prevented, treated, and cured, where treatments...
www.careers.jnj.com
October 10, 2025 at 6:45 AM
Opportunity in computer-aided drug design at Johnson & Johnson (USA: San Diego CA/Spring House PA) ref: R-036349 #CADD #cheminformatics #CompChem #ChemJobs #chemsky 🧪
www.careers.jnj.com/en/jobs/r-03...
www.careers.jnj.com/en/jobs/r-03...
Li et al (2025) Structure-Guided Design of a Bioactive Covalent Small Molecule Targeting a Riboswitch. JACS ASAP #RNA #DrugDiscovery #MedChem #ChemBiol #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1021/jacs...
doi.org/10.1021/jacs...
Structure-Guided Design of a Bioactive Covalent Small Molecule Targeting a Riboswitch
Small molecule ligands targeting structured RNA elements hold promise for modulating RNA function, serving as chemical probes and potential therapeutics. In this study, the characterization of phenylg...
doi.org
October 8, 2025 at 6:48 AM
Li et al (2025) Structure-Guided Design of a Bioactive Covalent Small Molecule Targeting a Riboswitch. JACS ASAP #RNA #DrugDiscovery #MedChem #ChemBiol #cheminformatics #OpenAccess #chemsky 🧪
doi.org/10.1021/jacs...
doi.org/10.1021/jacs...
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
September 26, 2025 at 2:21 PM
A most excellent molecule (and chemist) with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
Given recent acetaminophen brouhaha, re-posting review of Baker et al (2020) Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19. Pharm Res 37:104 DOI: 10.1007/s11095-020-02842-8 #DrugDiscovery #MedChem #cheminformatics #chemsky 🧪
fbdd-lit.blogspot.com/2020/05/how-...
fbdd-lit.blogspot.com/2020/05/how-...
How not to repurpose a 'drug'
<< previous || next >> I sometimes wonder what percentage of the pharmacopoeia will have been proposed for repurposing for the treatmen...
fbdd-lit.blogspot.com
September 25, 2025 at 6:33 AM
Given recent acetaminophen brouhaha, re-posting review of Baker et al (2020) Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19. Pharm Res 37:104 DOI: 10.1007/s11095-020-02842-8 #DrugDiscovery #MedChem #cheminformatics #chemsky 🧪
fbdd-lit.blogspot.com/2020/05/how-...
fbdd-lit.blogspot.com/2020/05/how-...
Many of you liked our post, when we first presented you "Cheminformatics". Now the paper is published. Take a look into this incredibly helpfup tool.
And btw: if you're interested in meeting @kohulanr.bsky.social and Venkata Chandrasekhar Nainala, they're giving a talk on "stammtisch", this friday.
And btw: if you're interested in meeting @kohulanr.bsky.social and Venkata Chandrasekhar Nainala, they're giving a talk on "stammtisch", this friday.
Our new paper now 🎉 Published: Cheminformatics Microservice V3!
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
Cheminformatics Microservices UI
Cheminformatics Microservices UI - A modern interface for chemical data analysis
app.naturalproducts.net
September 24, 2025 at 7:42 AM
Many of you liked our post, when we first presented you "Cheminformatics". Now the paper is published. Take a look into this incredibly helpfup tool.
And btw: if you're interested in meeting @kohulanr.bsky.social and Venkata Chandrasekhar Nainala, they're giving a talk on "stammtisch", this friday.
And btw: if you're interested in meeting @kohulanr.bsky.social and Venkata Chandrasekhar Nainala, they're giving a talk on "stammtisch", this friday.
Our new paper now 🎉 Published: Cheminformatics Microservice V3!
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
Cheminformatics Microservices UI
Cheminformatics Microservices UI - A modern interface for chemical data analysis
app.naturalproducts.net
September 23, 2025 at 1:45 PM
Our new paper now 🎉 Published: Cheminformatics Microservice V3!
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
Paper: doi.org/10.1186/s133...
🛠️ Web app + API: RDKit, CDK, Open Babel — NO install, 100% open-source.
Try now: app.naturalproducts.net
#Cheminformatics #OpenScience #Innovation #CompChem #Opensource
RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics
Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or…
Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or…
RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics
Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or clustering tasks. Nvidia's rapids is one of the famous package for GPU based data science. But there are no package which accelarate RDKit function directry.
iwatobipen.wordpress.com
September 13, 2025 at 6:21 AM
RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics
Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or…
Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or…
DiffDock, a new diffusion-based ligand docking program, made s big splash earlier this year. But it’s apparently not all it’s claimed to be:
Computational Care
www.science.org
December 7, 2024 at 9:32 AM
Jorgensen (2024; free to read) The Beginnings of
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
The Beginnings of JCTC
Get article recommendations from ACS based on references in your Mendeley library.
doi.org
October 5, 2024 at 7:36 AM
Jorgensen (2024; free to read) The Beginnings of
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
AlvaDesc has been used in "Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate" doi.org/10.1021/acs....
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate
Landfills are the final stage of urban wastes containing perfluoroalkyl and polyfluoroalkyl substances (PFASs). PFASs in the landfill leachate may contaminate the surrounding groundwater. As major env...
doi.org
February 10, 2025 at 3:54 PM
AlvaDesc has been used in "Suspect, Nontarget Screening, and Toxicity Prediction of Per- and Polyfluoroalkyl Substances in the Landfill Leachate" doi.org/10.1021/acs....
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
Check alvaDesc at: alvascience.com/alvadesc/
#qsar #machinelearning #cheminformatics #pfas
I’ll be looking at models for predicting activity and ADME characteristics from a user perspective in the blog this year and I’ll re-post ‘AI-based drug design?’ #DrugDesign #cheminformatics #CADD #MedChem #CompChem fbdd-lit.blogspot.com/2023/07/ill-...
January 8, 2024 at 10:42 AM
I’ll be looking at models for predicting activity and ADME characteristics from a user perspective in the blog this year and I’ll re-post ‘AI-based drug design?’ #DrugDesign #cheminformatics #CADD #MedChem #CompChem fbdd-lit.blogspot.com/2023/07/ill-...
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
February 3, 2025 at 5:52 PM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
Second Zagreb Index has been proposed in "Graph theory and molecular orbitals. XII. Acyclic polyenes"
doi.org/10.1063/1.43...
Check #alvaDesc at: alvascience.com/alvadesc/
🚀 New to #cheminformatics? Check out #ChacMool — a set of #KNIME workflows by Carlos D. Ramírez Márquez & José L. Medina Franco that make #chemical #library analysis (descriptors, scaffolds, PAINS, fingerprints) easy & accessible! without coding! 🔬💻
📌 #READ → medium.com/low-code-for...
📌 #READ → medium.com/low-code-for...
Exploring Chemical Databases with KNIME
Low-code workflows for cheminformatics
medium.com
May 30, 2025 at 7:35 AM
🚀 New to #cheminformatics? Check out #ChacMool — a set of #KNIME workflows by Carlos D. Ramírez Márquez & José L. Medina Franco that make #chemical #library analysis (descriptors, scaffolds, PAINS, fingerprints) easy & accessible! without coding! 🔬💻
📌 #READ → medium.com/low-code-for...
📌 #READ → medium.com/low-code-for...
The 2025_03_1 release of #rdkit release includes my contribution to speed up part of getting 2D fingerprints for a molecule by ~75x! So if you generate #chemical fingerprints, now is a good time to upgrade.
Reminder that I'm #OpenToWork so if you're hiring for #Cheminformatics or […]
Reminder that I'm #OpenToWork so if you're hiring for #Cheminformatics or […]
Original post on fosstodon.org
fosstodon.org
May 1, 2025 at 4:17 PM
The 2025_03_1 release of #rdkit release includes my contribution to speed up part of getting 2D fingerprints for a molecule by ~75x! So if you generate #chemical fingerprints, now is a good time to upgrade.
Reminder that I'm #OpenToWork so if you're hiring for #Cheminformatics or […]
Reminder that I'm #OpenToWork so if you're hiring for #Cheminformatics or […]
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
September 12, 2025 at 1:20 PM
A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
enaminestore.com/catalog/EN30...
Welcome to the Blue skies! We have a Cheminformatics Starter Pack now
go.bsky.app/FYr1asG
go.bsky.app/FYr1asG
November 17, 2024 at 9:23 PM
Welcome to the Blue skies! We have a Cheminformatics Starter Pack now
go.bsky.app/FYr1asG
go.bsky.app/FYr1asG
Opportunity for computational chemist (team leader) at University of Dundee #DrugDiscovery Unit (UK) ref: UOD1346 closing 22-Mar-2024 #CADD #CompChem #cheminformatics #CompChemJobs #UKChemJobs #ChemJobs #chemsky www.jobs.ac.uk/job/DGE706/c...
February 27, 2024 at 7:31 AM
Opportunity for computational chemist (team leader) at University of Dundee #DrugDiscovery Unit (UK) ref: UOD1346 closing 22-Mar-2024 #CADD #CompChem #cheminformatics #CompChemJobs #UKChemJobs #ChemJobs #chemsky www.jobs.ac.uk/job/DGE706/c...
The Beilstein-Institut is very excited to announce that, as a first step towards our recently established cooperation with
the InChI Trust, it will be hiring a full-time cheminformatician. beilstein-institut.de/en/about-us/... #inchi #openscience #digitalchemistry #cheminformatics
the InChI Trust, it will be hiring a full-time cheminformatician. beilstein-institut.de/en/about-us/... #inchi #openscience #digitalchemistry #cheminformatics
October 9, 2023 at 7:38 PM
The Beilstein-Institut is very excited to announce that, as a first step towards our recently established cooperation with
the InChI Trust, it will be hiring a full-time cheminformatician. beilstein-institut.de/en/about-us/... #inchi #openscience #digitalchemistry #cheminformatics
the InChI Trust, it will be hiring a full-time cheminformatician. beilstein-institut.de/en/about-us/... #inchi #openscience #digitalchemistry #cheminformatics
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
July 7, 2025 at 8:28 AM
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/
Total information index on atomic composition has been proposed in "Essays on the Use of Information Theory in Biology". Ed. University of Illinois, Urbana
Check #alvaDesc at: alvascience.com/alvadesc/