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Save the date: the 2020 RDKit UGM is 6-8 October in Berlin, Germany. More details and registration info coming in a month or so.
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RDKit proslijedio/la je Tweet
@RDKit_org integrates really nicely with@ProjectJupyter interactive widgets. Here's an example filtering predicted ligands for a target of interest by synthetic accessibility, drug-likeness, or similarity to prior art drugspic.twitter.com/m777eG7WLWHvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi -
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Trying something new: a "year in review" blog post: http://rdkit.blogspot.com/2020/01/looking-back-at-2019.html … Let me know what I missed that should be in there!
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RDKit proslijedio/la je Tweet
I quickly put together a
@matplotlib version of this using@RDKit_org . Simply enter a SMILES string and your values as list and position the pie chart :) Prints out an SVG which you can edit in Inkscape or Illustrator. https://github.com/duerrsimon/substrate-scope-plot/ … https://twitter.com/NarayanLab/status/1206652692321292288 …pic.twitter.com/1EZmYlecG8
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RDKit proslijedio/la je Tweet
Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration https://machinelearningapplied.com/prediction-of-small-molecule-lipophilicity-part-1-data-exploration/ …
#Cheminformatics@RDKit_orgHvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi -
New RDKit release: https://github.com/rdkit/rdkit/releases/tag/Release_2019_09_1 … Conda binaries are available and the online docs have been updated. Enjoy!
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Great summary of Paolo's highlights from the
#RDKitUGM2019https://twitter.com/cressetgroup/status/1186965902400643074 …
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RDKit proslijedio/la je Tweet
Another Sunday, another
@TheTimesofMalta column on Computer Aided Drug Design (#pymol picture 1hvb). Pity the editors trimmed my@RDKit_org code...#cadd#bioinformatics#cheminformaticspic.twitter.com/BpQS5ey9Gg
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RDKit proslijedio/la je TweetHvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi
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RDKit proslijedio/la je Tweet
new: "A general approach for retrosynthetic molecular core analysis" https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0380-5 …pic.twitter.com/fd1KzB9fs9
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Just learned about this project: https://jones-gareth.github.io/OraRdKitCart/index.html … I'm not an Oracle user, but it looks cool and I can easily imagine this being useful to people who are!
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RDKit proslijedio/la je Tweet
They said it would be out "real soon now" and it was. The latest 2019
@RDKit Nuget package for DotNet was super-easy to install for our new version of HSPiP & induced 0 breaking changes from v2017, an amazing software accomplishment when there's so much new functionality. Thanks!Hvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi -
New RDKit blog post with a prototype of an interactive molecule widget for
@ProjectJupyter : https://rdkit.blogspot.com/2019/08/an-interactive-rdkit-widget-for-jupyter.html …Hvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi -
Thanks again for the contribution
@vfscalfani! These "small" contributions are super helpful to the community and anyone can do it. That's one of the great things about#opensource.https://twitter.com/vfscalfani/status/1156655203971735552 …Hvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi -
RDKit proslijedio/la je Tweet
I started a new section on my website called "Mini-tools". The first Mini-tool is: "Building a Multi-Molecule Mol2 reader for
@RDKit_org" https://chem-workflows.com/articles/2019/07/18/building-a-multi-molecule-mol2-reader-for-rdkit/ …pic.twitter.com/Z4f3JG0FMK
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Nice blog post with a beginner's perspective on getting started with the RDKit:https://medium.com/gsi-technology/rdkit-for-newbies-3697e617521f …
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RDKit proslijedio/la je Tweet
We still have some space for the RDKit/KNIME and RDKit/Python courses at the UGM. If you're going to be there and are interested, please register for the waiting list of the one you want to attend: https://www.eventbrite.com/e/rdkitpython-training-at-the-8th-rdkit-ugm-2019-tickets-62571643470 …https://www.eventbrite.com/e/rdkitknime-training-at-the-8th-rdkit-ugm-2019-tickets-62571435849 …
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RDKit blog post looking at using Intake to catalog and work with chemistry data. http://rdkit.blogspot.com/2019/07/using-intake-for-chemistry-data.html …
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The coolest part of this post is the work that
@jwmay recently contributed.Prikaži ovu nitHvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi
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