#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
It was a pleasure working with #alston1o #akshat_ai @mariokrenn @andrewwhite01 and @aspuru

We collected some exciting topics for the scientific programme of the 9th Joint Sheffield Conference on Chemoinformatics: https://cisrg.shef.ac.uk/shef2023/conference-programme/
Registration is now open: https://cisrg.shef.ac.uk/shef2023/registration/
#cheminf #shef2023 #compchem

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

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/

RT @ChEMBL
The ChEMBL-og: ChEMBL webinar @ School of Chemoinformatics in Lat... https://chembl.blogspot.com/2022/12/recently-chembl-team-participated-in.html?spref=tw
#drugdiscovery #cheminf

#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