Joined December 2015
- Tweets 226
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- Followers 2,921
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Photos and videos
31 May 2024
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-…
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18 Nov 2023
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.
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25 Jul 2023
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-…
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2 May 2023
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.
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19 Apr 2023
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.
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2 Mar 2023
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.
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22 Dec 2022
There's a new #RDKit blog post with a short tutorial on descriptor calculation.
greglandrum.github.io/rdkit-…
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25 Oct 2022
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…
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20 Jul 2022
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…
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RDKit retweeted
13 Apr 2022
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...
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4 Mar 2022
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-…
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4 Mar 2022
If you'd like to present or do a poster, please submit your ideas here: forms.gle/J2eHVkNjh4ngg1e76
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RDKit retweeted
9 Feb 2022
@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…
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4 Dec 2021
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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30 Oct 2021
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!
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8 Oct 2021
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!
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8 Oct 2021
Conda builds of the beta are available in the rdkit channel for python 3.7 and 3.8 on Linux:
conda install -c rdkit/label/beta rdkit
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8 Oct 2021
I also did linux builds of the postgresql cartridge for postgresql v10, v11, and v12:
conda install -c rdkit/label/beta rdkit-postgresql
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RDKit retweeted
15 Jul 2021
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
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31 May 2021
Registration for the 2021 RDKit virtual UGM is now open:
eventbrite.com/e/virtual-10t…
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