Just poking my head up here to remind people that registration is open for #RDKitUGM2024, to be held in Zurich Switzerland from 11-13 September.
The (free) registration link is here:
eventbrite.com/e/13th-rdkit-…
We're done here.
Future "social" activity and announcements will be on mastodon or bsky (check the profile for the handles), the linkedin group, and github discussions.
Here's a reminder that registration for the 2023 RDKit UGM in Mainz is still open.
We also still have some slots open for speakers (there's a link from the registration page to submit a talk idea).
eventbrite.com/e/12th-rdkit-…
The next major RDKit release, v2023.03.1 is finally here: github.com/rdkit/rdkit/relea…
Builds of the new version are up on conda-forge and NPM and I believe the pypi version will also be updated soon.
The beta of the 2023.03 #RDKit release is now available. Release notes and instructions for how to "conda install" the beta are available here:
github.com/rdkit/rdkit/discu…
Please give the beta a try and let us know if you find any problems.
Registration for #RDKitUGM2023, to be held in Mainz Germany from 20-22 September, is now open: eventbrite.com/e/12th-rdkit-…
This will, once again, be an in-person UGM with live streaming of the presentations.
There's a new #RDKit blog post with a short tutorial on descriptor calculation.
greglandrum.github.io/rdkit-…
We're happy to announce that the next feature release of the #RDKit, v2022.09.1, is now available.
Python binaries are available in pypi and conda-forge and the JS wrappers in NPM have been updated.
The release notes are here: github.com/rdkit/rdkit/relea…
If you are using (or interested in using) the RDKit Javascript wrappers, @michelml6 is looking for feedback on them: github.com/rdkit/rdkit-js/di…
RDKit retweeted
Delighted to introduce FEgrow: An Open-Source Molecular Builder and Free Energy Preparation Workflow! By @bieniekmat @ChemCree @rachaelpirie203 @joshhorton93 @drnataliej
Now out on @ChemRxiv #compchem: doi.org/10.26434/chemrxiv-20…
🧵tweetorial...
The 2022 RDKit UGM will take place in Berlin Germany from 12-14 October. It's being organized by the Machine Learning Research group at Bayer Pharma. We'll live-stream the sessions for those who can't attend in person.
Registration is open here: eventbrite.com/e/11th-rdkit-…
If you'd like to present or do a poster, please submit your ideas here: forms.gle/J2eHVkNjh4ngg1e76
RDKit retweeted
@RDKit_org's ability to highlight substructure matches is great, though limited to 2D. For some molecules, it's easier to look at those matches in 3D. I made a little code snippet that does exactly that, perhaps someone finds it useful.
gist.github.com/cisert/d0566…
You can also watch the recording of @h_heberle and Christina Humer's talk about CIME at this year's RDKit UGM here: youtube.com/watch?v=s9d31AZZ…
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The videos from #RDKitUGM2021 are now online: youtube.com/playlist?list=PL…
Thanks, again, to all the speakers and active participants who made this another great UGM!
I tagged the first beta of the 2021.09 RDKit release this morning. Assuming nothing weird shows up during testing, we'll do the actual release on the 18th.
You can find the new beta here:
github.com/rdkit/rdkit/relea…
Please try it out and let us know if you find any problems!
RDKit retweeted
Work more efficiently by creating your own workflows, automating common tasks, expanding Flare™ with #Python modules and adding custom controls, includes @RDKit_org
bit.ly/36z2u18
#drugdiscovery #drugdesign #chemistry #computationalchemistry #compchem #biotech #pharma
Registration for the 2021 RDKit virtual UGM is now open:
eventbrite.com/e/virtual-10t…
