You can also create custom standardizers tailored to your workflow.
🔗 alvascience.com/alvamolecule/
#Cheminformatics #DataCuration #QSAR
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#Cheminformatics
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Posts tagged #Cheminformatics
🎥 Video Highlight: Standardizing Molecular Datasets with alvaMolecule
alvaMolecule provides 16 predefined standardizers to correct molecular representations, remove unwanted features, and normalize structures.
▶️ youtube.com/watch?v=Zy03...
#Cheminformatics #DataCuration #QSAR
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The normalised number of ring systems is computed as the ratio of the number of ring systems to the cyclomatic number of the molecule.
Check #alvaDesc at: alvascience.com/alvadesc/
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New in Chemosphere (Das et al., 2026): a PLS-based q-RASAR model predicts acute oral LD50 for 614 chemicals using 2D descriptors from alvaDesc + read-across similarity.
🔗 Paper doi.org/10.1016/j.ch...
🔗 alvaDesc alvascience.com/alvadesc/
#QSAR #Toxicology #Cheminformatics #chemsky
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Number of ring systems has been described in "Property Distributions: Differences Between Drugs, Natural Products, and Molecules..." doi.org/10.1002/chin...
Check #alvaDesc at: alvascience.com/alvadesc/
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Ring Complexity Index has been proposed in "An Algorithm for the Perception of Synthetically Important Rings" doi.org/10.1021/ci60...
Check #alvaDesc at: alvascience.com/alvadesc/
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pyBacting 0.2.16 (with CDK 2.12) is now available at https://pypi.org/project/pybacting/
#python #openscience #cheminformatics
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CDK 2.12 blogpost chem-bla-ics.linkedchemistry.info/2026/03/08/cdk-2.12.html https://doi.org/10.59350/gw9at-srp84
Replies will show up in the blog
#cdk #java #cheminformatics #openscience
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Change heterocycle to another isoster with HCIE #memo #cheminformatics #RDKit iwatobipen.wordpress.com/2026/03/08/c...
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Screenshot of the linked website, sllowing you to draw a molecule or copy a SMILES, or just ask for compounds in a species. Filter by mass, year of finding, or more. And downloadable for faster searching.
"LOTUS Wikidata Explorer" adafede.github.io/marimo/apps/lotus_wikida... (by @adafede)
With @wikidata, QLever, IDSM, the @cdk, and more
#openscience #cheminformatics
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A strong example of alvaDesc + interpretable ML accelerating inhibitor discovery.
🔗 alvascience.com/alvadesc/
#Alvascience #alvaDesc #MachineLearning #Corrosion #QSAR #moleculardescriptors #cheminformatics #machinelearning
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Molecular Cyclized Degree has been proposed in "Implementing the Fisher’s Discriminant Ratio in a k -Means Clustering Algorithm..." doi.org/10.1021/ci03...
Check #alvaDesc at: alvascience.com/alvadesc/
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🔥 ML-guided design of flame-retardant polyurethane foams (Sun et al., 2026).
Using 800 #moleculardescriptors from #alvaDesc + formulation data, an #XGBoost model predicted LOI with R² = 0.84.
📖 Paper doi.org/10.1016/j.po...
🔗 alvaDesc: alvascience.com/alvadesc/
#cheminformatics #chemsky
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The Coordinated Action “Diagnostic, Therapeutic and Vaccine Viral Targets” of #ANRS MIE is organising a #webinar on #AI for molecular discovery. This webinar will explore how AI and #computational #modelling are advancing #drugdesign and protein research.
Speakers will present approaches for […]
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C1 |wU:12.23| (m)-sotorasib](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:s5l2r3lkidx67whozq7xbayc/bafkreifbip7xm4ugs26oatxamfdxvrmesbt6ogsii3emrl3hs536wotjqe)
CDK has supported atropisomers for some time but only via 2D coordinates with layouts and CIP naming etc working as expected. RDKit has an extension to allow loading from CXSMILES - although it is not perfect I was at a loss to think of something better and so it makes sense to support it. Currently this is read-only and mainly intended for depiction. For example this CXSMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 |wU:12.23| (m)-sotorasib
CDK 2.12 was released: https://doi.org/10.5281/zenodo.18850648
The release notes are here: https://github.com/cdk/cdk/releases/tag/cdk-2.12
One new feature is support for atropisomers, see the screenshot
#openscience #cheminformatics
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The cyclomatic number is the minimum number of edges to be removed from a graph in order to remove all its cycles and gives the cardinality of the SSSR.
Check #alvaDesc at: alvascience.com/alvadesc/
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The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.
#chembl #cheminformatics #chemsky
chembl.blogspot.com/2026/03/seco...
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The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.
#chembl #cheminformatics #chemsky
chembl.blogspot.com/2026/03/seco...
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New Blog Post: Prioritizing Drug-Like 💊 ChEMBL Compounds Within Target 🎯 Profiles
In this post, I go through how to use the #Python #ChEMBL #API and #SQLite to:
• Retrieve compound and target activity data programmatically
• Build a local database of molecules and their associated targets
• […]
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
MWcorr is a modified version of molecular weight designed to better correlate with the McGowan volume when working with halogenated compounds.
Check #alvaDesc at: alvascience.com/alvadesc/
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Work done with @julianpollmann.bsky.social at @zdd-hsd.bsky.social
Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons
#openscience #opensource #cheminformatics #python
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
The total charge, also know as Electronic Charge Index (ECI) has been described in "Amino Acid Side Chain Descriptors for..." doi.org/10.1021/jm00...
Check #alvaDesc at: alvascience.com/alvadesc/
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Five key shared descriptors (P_VSA_LogP_5, R8s, ATS4m, Eta_betaS_A, BLTA96) captured hydrophobicity, topology, symmetry, and baseline toxicity, improving cross-species generalization under data-limited conditions.
#toxicity #Ecotoxicology #insilico #machinelearning #cheminformatics #QSAR
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Fsp3 is a complexity index, also known as aliphatic indicator (i_ali) has been proposed in doi.org/10.1002/qsar... and doi.org/10.1021/jm90...
Check #alvaDesc at: alvascience.com/alvadesc/
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Graph density represents the ratio between the number of bonds and the number of all possible bonds in a graph.
Check #alvaDesc at: alvascience.com/alvadesc/
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Opportunity for Research Software Engineer at University of Oxford (UK) ref: 184995 | duration: 3 years | closing: 18-Mar-2026 #CompChem #cheminformatics #chemsky 🧪
my.corehr.com/pls/uoxrecru...
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A most excellent molecule with which to conclude the week #SynChem #BB #MedChem #DrugDesign #DrugDiscovery #cheminformatics #chemsky 🧪
enaminestore.com/catalog/EN30...
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Opportunity for machine learning modeller at Gilead (Foster City CA USA) ref: R0050497 | closing: 31-Mar-2026 #ML #AI #cheminformatics #CompChem #ChemJobs #chemsky 🧪
gilead.wd1.myworkdayjobs.com/gileadcareer...
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New study using #alvaDesc & #alvaModel to predict polyurethane melting temperature (Tm) via #QSPR
5,600+ descriptors tested; PLS delivered the best performance, supporting fast, cost-effective polymer design.
📖 doi.org/10.1007/s424...
🔗 alvascience.com/alvadesc/
#Polymers #cheminformatics #chemsky
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#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips #chemsky
Rotatable Bond Fraction is calculated as the ratio between the number of rotatable bonds and the total number of bonds of a molecule.
Check #alvaDesc at: alvascience.com/alvadesc/
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