#chemoinformatics — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #chemoinformatics, aggregated by home.social.
-
I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time
📖 https://cthoyt.com/2025/08/26/chembl-history.html
#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics
-
I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time
📖 https://cthoyt.com/2025/08/26/chembl-history.html
#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics
-
I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time
📖 https://cthoyt.com/2025/08/26/chembl-history.html
#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics
-
I used chembl-downloader to create some nice charts on how the number of compounds, assays, activities, and other entities in ChEMBL have grown over time
📖 https://cthoyt.com/2025/08/26/chembl-history.html
#chembl #chemistry #chemometrics #chemoinformatics #cheminformatics #rdkit #cdk #proteochemometrics
-
🎉🎉🎉 We're happy to announce the release of {volcalc} v2.1.0 along with the publication of an associated manuscript in Frontiers in Microbiology!
{volcalc} is an R package for estimating volatility of compounds. v2.1.0 incudes significant improvements in user interface🧑💻 , accuracy 🎯, and speed⏱️.
Package website: https://meredith-lab.github.io/volcalc/
Frontiers in Microbiology paper: https://doi.org/10.3389/fmicb.2023.1267234