@launchscience.bsky.socialSmall detail in chemkit-lite: invalid SMILES in your hit list are reported, not silently dropped. Salts are stripped and structures neutralized before MW, cLogP or TPSA are computed. Free and MIT licensed.
github.com/chdominguez/chemkit-lite
#RDKit #medchem
@launchscience.bsky.socialFree Claude Code plugin for compound triage: RDKit standardization, Lipinski/Veber/QED, PAINS/Brenk alerts, and a pass/review/fail report on your hit list. All chemistry runs in a tested script: no LLM-invented descriptors.
github.com/chdominguez/chemkit-lite
#cheminformatics #RDKit #DrugDiscovery
@iwatobipen.bsky.socialExploring Conformers of Small Rings: Small Experiments and Observations #RDKit #cheminformatics #memo
Last week, I attended the 2026 RDKit UGM in person. It was really nice to meet other participants and have lots of discussions with them. All the oral presentations and poster presentations were…
@jimmykromann.bsky.socialJavaScript #RDKit 2026.3.6 is published!
Going forward, we'll publish a new release automatically. rdkitjs.com still needs to be transferred; until then, you can use rdkit.github.io/rdkit-js/.
If things break, please let me know by opening an issue.
@greglandrum.bsky.socialThis week on the #RDKit blog we have a guest post from David Cosgrove describing the new code he added for doing shape-based searches in synthon spaces.
greglandrum.github.io/rdkit-blog/p...
@tlint.bsky.socialRecently updated my side project to render in @marimo.io notebooks! The project is built on #RDKit’s feature factory. The repo on GitHub: github.com/tlint101/pha...
@qiita-trending.bot.chrs.to化合物の水溶解度を機械学習で予測してみる⑤：SHAP による解釈と文献との比較