DP4-AI version 1.0 is the successor the PyDP4. As described in our latest paper(https://doi.org/10.26434/chemrxiv.11763255.v1), DP4-AI represents a significant increase in functionality over PyDP4.
DP4-AI integrates NMR-AI, software for automatic processing, assignment and visualisation of raw NMR data. This functionality affords fully automated DP4 analysis of databases of molecules with no user input. DP4-AI also utilises a fully revised version of PyDP4 updated for Python 3 and with major workflow improvements.
Users can now also choose to run DP4-AI within a Graphical user interface for increased ease of use when single DP4 calculations. This graphical user interface can also be used to explore the spectra processed and assigned by NMR-AI. DP4-AI can also be utilised to perform assignments of NMR spectra for a single isomer of a molecule. These assignments can be viewed in the graphical output from DP4-AI or investigated interactively using The included GUI application.
More details about the software can be found in the publication DP4-AI Straight from Spectrometer to Structure (https://doi.org/10.26434/chemrxiv.11763255.v1) and in the accompanying supporting information.
DP4-AI可作为开源软件在https://github.com/KristapsE/DP4-AI处获得。
参考文献
A Howarth，K Ermanis和JM Goodman，Chemical Science，2020，DOI：10.1039 / d0sc00442a
https://pubs.rsc.org/en/content/articlehtml/2020/sc/d0sc00442a
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