Top Tweets for #RdKit
Try to use nesso-1 for binding affinity prediction #cheminformatics #rdkit #folding ai https://t.co/6xxDRiyALy @iwatobipenより
Try to use new fragmentation method of small molecules #cheminformatics #rdkit #crush https://t.co/mrKImSG3jm
Genearate molecule with Annalog #cheminfomratics #rdkit #memo #holiday coding https://t.co/kg02x1LsFI
Useful package for enumerating reaction prodcuts from building block dataset #cheminformatics #rdkit #memo https://t.co/gnVE3oainB @iwatobipenより
Change heterocycle to another isoster with HCIE #memo #cheminformatics #RDKit https://t.co/tySki6ZwRt
Rendering molecular image on Dataframe and Plot with marimo #Memo #RDKit #Cheminformatics https://t.co/3GgNh9rlTf
Split PROTAC molecule to 3 compornents with protac_splitter #RDKit #cheminfomratics #memo #python https://t.co/2AqC6L9P3I
New clustering algorithm for cheminformatics #bblean #cheminformatics #RDKit https://t.co/IHlqsKooiK
Useful utils for analysing chemical reaction #cheminformatics #rdkit #rxnutils https://t.co/xT58WiGQLi
Similarity screening with RDKit #RDKit #SimilarityScreener #memo #cheminformatics https://t.co/wdJihlhzhT
Run MD simulation with Openff&Openmm on pixi's env #cheminformatics #RDKit #pixi #memo https://t.co/XA6cakHnLc
@emblebi is hiring a Senior Scientific Developer / Cheminformatician! Build data pipelines, enhance ChEMBL releases & support open drug discovery. Apply now: https://t.co/wVxJJqCrAv
#Cheminformatics #PythonJobs #Bioinformatics #DrugDiscovery #RDKit #DataEngineering
GPU based fast Shape alignment of molecules #RDKit #Roshambo2 #Cheminformatics https://t.co/7hLZoVd8x6
We built an ML model for NMR shifts in metal complexes. CatBoost+RDKit. RMSE ≈ 7% (45Sc/89Y/139La), 9% (49Ti), 13% (91Zr). SHAP: cyclic motifs & electrostatics matter; solvent minor. Pre-proof: https://t.co/TqEjm3pf4i #NMR #MachineLearning #ChemTwitter #RDKit #SHAP #DataScience
🧪 Catch Franciszek Job at EuroSciPy!
Presenting a framework to unify molecular data (PubChem, UniChem, COCONUT) with:
⚙️ RDKit
⚡️ Dask
🔁 InChI deduplication
📅 https://t.co/0VKjIkVZtT
🎟️ https://t.co/z6XAA4N2mT
#EuroSciPy #Python #RDKit #Dask #MolecularML #Cheminformatics
New code for evaluating ligand strain calculation #RDKit #StrainRelief #Cheminfo https://t.co/PxQGDDUUh1
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