#cheminf — Public Fediverse posts

#RobSelects preprint of the week #ChemRxiv: Extracting organometallic reactivity data from openly available electronic supplementary information documents. #cheminf https://doi.org/10.26434/chemrxiv-2025-ccgfs

#RobSelects preprint of the week #ChemRxiv: Molecular fingerprint for transition metal compounds that combines ligand ECFP sum and metal electron configuration. #cheminf https://doi.org/10.26434/chemrxiv-2024-vqktn

#RobSelects preprint of the week #ChemRxiv: Ligand additivity relations to predict properties of octahedral and square pyramidal transition metal complexes. #cheminf https://doi.org/10.26434/chemrxiv-2024-m39d9

#RobSelects preprint of the week #ChemRxiv: Combining template-based mechanism modeling with automated experimentation for discovering multicomponent reactions. #cheminf https://doi.org/10.26434/chemrxiv-2024-qfjh9-v3

#RobSelects preprint of the week #ChemRxiv: Unique fragment-based molecular identifier accounting for stereochemistry. #cheminf https://doi.org/10.26434/chemrxiv-2024-k40v5-v2

#RobSelects preprint of the week #ChemRxiv: Developing methods for balancing incomplete reaction equations. #cheminf https://doi.org/10.26434/chemrxiv-2024-hltm9

#RobSelects paper of the week #JCIM: Open database of polar curly arrow reaction mechanisms. #cheminf https://doi.org/10.1021/acs.jcim.3c01810

#RobSelects preprint of the week #ChemRxiv: Computing the average similarity of a molecule set with linear scaling with molecule number. #cheminf https://doi.org/10.26434/chemrxiv-2023-fxlxg

#RobSelects preprint of the week #ChemRxiv: Introducing the Simple User-Friendly Reaction Format as a standard to document chemical reaction experiments. #cheminf https://doi.org/10.26434/chemrxiv-2023-nfq7h

#RobSelects preprint of the week #ChemRxiv: A python package for automated extraction and analysis of liquid chromatography-mass spectrometry data. #cheminf https://doi.org/10.26434/chemrxiv-2023-1x288

Read about the recent advances implemented in the SELFIES library in this tutorial review. #cheminf https://doi.org/10.1039/D3DD00044C

Great work!
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RT @BZdrazil
Here's our 2022 update on @emblebi 's bioinformatics data resources with a focus on AI-driven applications and features. #drugdiscovery #Bioinformatics #cheminf #DataScience @ChEMBL
https://pubmed.ncbi.nlm.nih.gov/36477213/
https://twitter.com/BZdrazil/status/1603318445994541056

#RobSelects preprint of the week #ChemRxiv: Derivation of molecular graphs from natural bond orbital calculations and their use as representation for transition metal complexes in graph neural networks. #cheminf https://doi.org/10.26434/chemrxiv-2022-fd43k-v2