Top Tweets for #chempython
Impressed to see that the Accurate Mass (HRMS) Checker has already been used more than 1,000 times!
Try it yourself: https://t.co/FyhUMNE88s
#MassSpec #ChemPython #OpenScience #HRMS
Catch mass (m) & substance amount (n) errors in PDFs!This tool comes handy, but expect false positives for now.
๐ Link: https://t.co/y9dSiJ8Rsp
Explore more #OpenChemTools:
Accurate Mass: https://t.co/FyhUMNDAiU
SI Check: https://t.co/l9MkQk8BPU
#ChemPython #ChemTwitter
Well done, Gemini Pro 2.5: "Can you write a python script that generates a ball and stick model of a rotating water molecule that also show the two planes of symmetry and the C2 axis in a semitransparent fashion" #AI #GeminiAI #ChemPython #SciVis @GoogleAI
Thanks to everyone who shared their suggestions via DM or in the comments on expanding automated ๐งช SI checking. Itโs evolving, thanks to #VibeCoding #ChemPython #DataScience
Lab report grading got you down? ๐ฉ We're building an automated feedback tool!ย Share your pet peeves as regex in combination with a comment line.
Example: r'\b\d+(?:.\d+)?\s+ml\b' catches "ml" vs "mL"
#ChemEd #LabLife #AcademicTwitter #ChemPython
LLM-assisted tool generation is awesome. To extend the HRMS checker (https://t.co/9saFLO7IWO....) to automated experimental checking, a #peptide sequence parser function (ca. 200 lines of code) was generated in under 2 hours #ChemPython #RealTimeChem #Coding
AI-generated data tool analyzes ๐ 3000+ SI PDFs: only 40% of papers w/ #MassSpec data fully comply with journal guidelines. Previously @ChemRxiv, now on @JOC_OL: https://t.co/ZJSu3BPwLX #ChemPython #RealTimeChem
APIs like https://t.co/50JPnV0rZa or @pubchem as suggested by @MarcLucasAppis work fine, but they are the bottleneck. For the example above, it takes 224 seconds. Hence, looking for a faster way to get SMILES or MW from a name. Suggestion welcome #ChemPython
Recently, I shared a demo of an HRMS checking tool for SI PDFs. I was asked whether reagents could be checked in a similar way. Yes, but in contrast to recalculating a chemical formula, obtaining the MW from the name of a reagent/chemical requires more information #ChemPython 1/2
Playing with data from 3000+ SI files. Searching for conditions and reagents, e.g. CDI, regarding scale, moles, solvent, yield, temperature, yield etc. If there are not too many outliers, M can be โcrowdsourcedโ #ChemPython
Manually downloading ~2000 PDFs (5 GB) would be no fun. Instead, you can use a Python script to download all SI PDFs published in Beilstein JOC @BeilsteinInst from the last 20 years/volumes as training data set. #ChemPython
From watching a #Python tutorial with 13 yo son, a fun little #DataScience project has emerged: a script, that reads all SI files or full papers in a folder (e.g. the Download folder), extracts HRMS data and checks for internal consistency with the provided formulae. #ChemPython
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