JosieHong / MLP_MolMS

Implementation of mass spectrum prediction from Extended Connectivity Fingerprint (ECFP) and Extended 3-Dimensional Fingerprint (E3FP) using MLP

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Can you share GNPs data

rrcsw opened this issue · comments

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Can you share GNPs datasets or input data examples

Hi,

Here is the link to GNPS:
https://gnps.ucsd.edu/ProteoSAFe/libraries.jsp

Please cite their paper, when using it:
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

For the data preprocessing, our new paper is coming soon. I will not show it here. Thanks.