Cheminfo

FAIR building blocks for chemistry and beyond.

[Kevin M Jablonka @kmjablonka]

Our first "virtual spectroscopy laboratory" now published in J Chem Edu.

@cheminformatics @EPFL_CHEM_Tweet
#chemtwitter

[Berend Smit @SmitBerend]

A little ashamed, but my first J Chem Educ article! Draw a molecule, predict its IR spectrum, and see which vibration corresponds to a line. The amazing part: all you need is a browser https://t.co/kZfHn0rxSe Credits:@kmjablonka @cheminfo https://t.co/V1IAuyjvkL @epfl_chem_tweet

[Kevin M Jablonka @kmjablonka]

Teaching 👩‍🏫 IR spectroscopy or organic chemistry 🧪?
Check out our new tool that leverages simulations to make IR spectra interactive!

preprint: https://t.co/ANncDD5Ori
try here: https://t.co/j1fbljyUuj

#ChemTwitter
@cheminformatics, @Smit_Berend @EPFL_CHEM_Tweet

[Cheminfo @cheminformatics]

Today we are proud to announce https://t.co/QWlbwW5pwn. A website that allows to process NMR spectra (1D and 2D) for free directly from the browser.
Dust off your NMR knowledge by trying out our 1D exercises! https://t.co/50kabYUHMF

[Cheminfo @cheminformatics]

We are currently looking for a JavaScript programmer to contribute to the open-source development of a graphical application for scientific data processing.
If you have competencies in collaborative javascript development check the following offer:
https://t.co/kxbCdgRCmX

[Cheminfo @cheminformatics]

Image processing in javascript ? image-js (https://t.co/gKIk5swGtB) provides advance tools not only for basic processing like rotation, scaling, blur, colour level, etc. but also to analyse complex images using region of interests (ROIs), minimal boundary rectangle, etc.

[Cheminfo @cheminformatics]

Are you teaching structural analysis (mass, IR or NMR) or just would like to make some exercises ? You could try the website we created for our teaching: https://t.co/HJVJqV10Zw (using Google Chrome)

[Cheminfo @cheminformatics]

@OpenBioprinting Here is a video of the DIY spectrophotometer: https://t.co/wFD3rCCct0

[Cheminfo @cheminformatics]

Check our electronic laboratory notebook designed for organic chemists ... but not only! https://t.co/f0yNHYQc5n and https://t.co/gFVRFl8ZZv

[Cheminfo @cheminformatics]

Get information about elements of the periodic table using our Telegram bot: https://t.co/f81u81klBC

[Cheminfo @cheminformatics]

Calculate directly information about molecular formula using our Telegram bot: https://t.co/dbDyFKALcJ.

[Cheminfo @cheminformatics]

Want to play a little bit and guess the structure of unknown products based on NMR spectra ? https://t.co/bhp1oQFvlZ

[Cheminfo @cheminformatics]

Test mass fragmentations of a molecule. Draw the molecule and click on the breakable bonds. https://t.co/hHtr5Cd4Ub

[Cheminfo @cheminformatics]

We just published a new algorithm that allows the computer to learn by itself to predict chemical shifts https://t.co/zQk6eBUYrl

[Cheminfo @cheminformatics]

Simulate complex NMR 1H multiplet directly on-line with a modern browser. https://t.co/dfiXBrvBOY

[Cheminfo @cheminformatics]

Create virtual combinatorial libraries directly from the browser and filter based on predicted chemical properties.
http://t.co/pqanGCw2Ok

[Cheminfo @cheminformatics]

The website http://t.co/frItLa6Ybs compiles amazing tools that we have developed. Friday, learn how to create them https://t.co/7deZtkPXXr

[Cheminfo @cheminformatics]

Our last development: substructure and similarity chemical search for wikipedia http://t.co/4urFOHNoMD

[Cheminfo @cheminformatics]

Using ChemCalc you can specify resolution (FWHM). This will apply a gaussian to the isotopic distribution.

[Cheminfo @cheminformatics]

New: Download NMR predicted spectra as jcamp and reopen them ChemDraw, Mestrec ! http://t.co/0ofGSLD9e5