Chris Swain · @macinchem
126 followers · 189 posts · Server sciencemastodon.comWow! over 190 registrations for the 6th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting https://www.rscbmcs.org/events/aichem23/ #compchem #cheminformatics
PyLadies Bot · @pyladies_bot
113 followers · 112 posts · Server botsin.space
Jennifer Lin · @jhylin
33 followers · 16 posts · Server fosstodon.orgLatest blog post: Working with scaffolds in small molecules - manipulating SMILES strings with functions to read & query multiple SMILES. Many thanks to datamol, RDKit and several other great work with acknowledgements mentioned in post - https://jhylin.github.io/Data_in_life_blog/posts/14_Scaffolds_in_small_molecules/chembl_anti-inf_data_prep_current.html
#drugdiscovery #datamol #rdkit #compchem #cheminformatics
#drugdiscovery #datamol #rdkit #compchem #Cheminformatics
Clyde Davies · @deadlyvices
320 followers · 474 posts · Server toot.wales
Are you using Chem4Word yet?
https://www.chem4word.co.uk/2023/07/05/why-should-i-use-chem4word/
#chemistry #cheminformatics
Noel O'Boyle · @baoilleach
128 followers · 61 posts · Server mstdn.scienceA blogpost on #shef2023
https://baoilleach.blogspot.com/2023/06/ninth-joint-sheffield-conference-on.html
#cheminformatics
PyLadies Bot · @pyladies_bot
113 followers · 112 posts · Server botsin.space
📝 "Small molecules in ChEMBL database"
👤 Jennifer HY Lin (@jhylin)
#pyladies #python #machinelearningprojects #scikitlearn #chembldatabase #cheminformatics
#pyladies #python #machinelearningprojects #scikitlearn #chembldatabase #Cheminformatics
PyLadies Bot · @pyladies_bot
99 followers · 91 posts · Server botsin.space
PyLadies Bot · @pyladies_bot
94 followers · 80 posts · Server botsin.space
PyLadies Bot · @pyladies_bot
95 followers · 73 posts · Server botsin.space
Jennifer Lin · @jhylin
26 followers · 10 posts · Server fosstodon.orgUpdated file importation method by using pyodide.http instead for the Shinylive app built previously (via URL rather than manual input) - https://jhylin.github.io/Data_in_life_blog/posts/13_Shiny_app_python/ShinyAppPy_PC_Cov19_app_embed_pyodide_http.html
#shiny #python #pandas #plotly #pubchem #Cheminformatics
Egon Willighagen · @egonw
161 followers · 423 posts · Server akademienl.social#introduction this is my conference tooting account. My regular account is https://scholar.social/egonw
I am a chemist working in biology on the domains of #cheminformatics and #bioinformatics (currently) on questions in the fields of #drugDiscovery, #metabolomics, and #toxicology I strongly support #openScience
#introduction #Cheminformatics #bioinformatics #drugdiscovery #metabolomics #toxicology #openscience
Andrew Marsh · @marshgroup
269 followers · 1285 posts · Server mstdn.science@DrFerrous @SRLevine @ChemProfCramer I would suggest these excellent #cheminformatics practical guides would be a great place to start https://practicalcheminformatics.blogspot.com/2023/01/ai-in-drug-discovery-2022-highly.html?m=1
PyLadies Bot · @pyladies_bot
86 followers · 49 posts · Server botsin.space
📝 "Small molecules in ChEMBL database"
👤 Jennifer HY Lin (@jhylin)
#pyladies #python #machinelearningprojects #scikitlearn #chembldatabase #cheminformatics
#pyladies #python #machinelearningprojects #scikitlearn #chembldatabase #Cheminformatics
Blue Obelisk · @blueobelisk
58 followers · 5 posts · Server fosstodon.orgnext week several #OpenScience #chemistry projects are meeting in a small castle somewhere in the Alps region to solve some serious #cheminformatics challenges
#openscience #chemistry #Cheminformatics
R-Ladies Bot · @rladies_bot
189 followers · 125 posts · Server botsin.space
📝 "Shiny app in R"
👤 Jennifer HY Lin (@jhylin )
🔗 https://jhylin.github.io/Data_in_life_blog/posts/12_Shiny_app_chembl/ShinyAppChembl.html
#rladies #rstats #r #shiny #chembldatabase #Cheminformatics
R-Ladies Bot · @rladies_bot
231 followers · 184 posts · Server botsin.space📝 "Shiny app in R"
👤 Jennifer HY Lin (@jhylin )
🔗 https://jhylin.github.io/Data_in_life_blog/posts/12_Shiny_app_chembl/ShinyAppChembl.html
#rladies #rstats #r #shiny #chembldatabase #Cheminformatics
Jeremy Monat · @jemonat
58 followers · 123 posts · Server fosstodon.org
How well did #ChemInformatics pioneers Egloff and Wiener fit their models to boiling points of alkanes in the 1940s? My #Python blog post revisits their fits using digital tools such as @scipy, #Polars, #NumPy, #seaborn, #matplotlib @matplotlib, and mol_frame
https://bertiewooster.github.io/2023/04/25/Refitting-Data-from-Wiener.html
cc @ritchie46 @dr_greg_landrum @apahl @egonw @rapodaca @macinchem @matt #chemistry #dataScience
#Cheminformatics #python #polars #numpy #seaborn #matplotlib #chemistry #datascience
Jeremy Monat · @jemonat
58 followers · 122 posts · Server fosstodon.org
I'm working on another #ChemInformatics blog post, this time about fitting data to equations from the #chemistry literature using @scipy with help from #Polars, #NumPy, #seaborn, #matplotlib @matplotlib, and mol_frame by @apahl
#Cheminformatics #chemistry #polars #numpy #seaborn #matplotlib
Chris Swain · @macinchem
106 followers · 161 posts · Server sciencemastodon.comalvaScience updates #cheminformatics https://www.macinchem.org/blog/files/b59e54b48fde6fe47e0a91408ef20604-2918.php
· @bzdrazil
76 followers · 38 posts · Server qoto.org
RT @ukqsar
🎉 🎉 🎉
A very happy 70th birthday to Prof. Peter Willett - one of the most significant contributors to #Chemoinformatics over the past 50 years!
🎉 🎉 🎉
https://scholar.google.com/citations?user=eW094IQAAAAJ
#chemoinformatics #Cheminformatics #compchem