RDKit

226 posts

RDKit

RDKit

@RDKit_org

no longer active here @[email protected] @rdkit.bsky.social

Katılım Aralık 2015
2 Takip Edilen2.9K Takipçiler
RDKit
RDKit@RDKit_org·
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-u…
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RDKit
RDKit@RDKit_org·
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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RDKit
RDKit@RDKit_org·
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-u…
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Swiss Python Summit
Swiss Python Summit@pythonsummit·
The Call for Proposals for the next Swiss #Python Summit (September 21, 2023 in Rapperswil) is now open! Any topic is welcome as long as it has something to do with Python. For more information: python-summit.ch/cfp/
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RDKit
RDKit@RDKit_org·
The next major RDKit release, v2023.03.1 is finally here: github.com/rdkit/rdkit/re… 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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RDKit
RDKit@RDKit_org·
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/di… Please give the beta a try and let us know if you find any problems.
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RDKit
RDKit@RDKit_org·
@rishabh16_ Unfortunately, that's not currently possible.
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Rishabh Anand
Rishabh Anand@rishabh16_·
Hey, @ @RDKit_org power users: Is it possible to "register" new amino acids? I have a few AAs not in the usual 20. RDKit can't seem to read the atoms from those artificial residues from my PDB file. What's a good strategy to overcome this issue? Any help appreciated!
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RDKit
RDKit@RDKit_org·
Registration for #RDKitUGM2023, to be held in Mainz Germany from 20-22 September, is now open: eventbrite.com/e/12th-rdkit-u… This will, once again, be an in-person UGM with live streaming of the presentations.
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Abhijit Debnath
Abhijit Debnath@TheAbhijitDN·
@RDKit_org Great, but module 'rdkit.Chem.Descriptors' has no attribute for the followings : Descriptors.NumCarbons(mol) Chem.rdchem.GetNumHeavyAtoms(mol) Descriptors.NumRings(mol) Descriptors.NumRigidBonds(mol) Descriptors.NumNitrogenAtoms(mol) please suggest what to do...
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RDKit
RDKit@RDKit_org·
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/re…
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Andrew White 🐦‍⬛
Andrew White 🐦‍⬛@andrewwhite01·
Bijective string representation. Now just needs to be modified to be robust? TUCAN SELFIES? 🦜🤳?
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RDKit
RDKit@RDKit_org·
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-u…
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dalkescientific
dalkescientific@dalkescientific·
@baoilleach @intconfchemstr On 2nd thought, I don't think ICCS is the right venue. There was a lot of engineering work, but the only algo dev. was Mahendra's solution to task partitioning. And I can't present scientific applicability/usefulness. While at an @RDKit_org UGM I can also discuss FOSS funding.
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RDKit retweetledi
Clemens Isert
Clemens Isert@clemensisert·
@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/d05664d…
GIF
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