## Details of the Training-Data fileIt includes the SMILES of all the molecules in QM9S, as well as the files of infrared and Raman spectra, where the first column is SMILES and the first line is the
## Details of the Training-Data fileIt includes the SMILES of all the molecules in QM9S, as well as the files of infrared and Raman spectra, where the first column is SMILES and the first line is the
IntrocutionThis is an official dataset used to develop Vib2Mol. We have established a vi brational spectrum-to-structure bench mark (ViBench, VB), which consists of eight parts: VB-qm9, VB
IDSL_MINT is a new deep learning framework that can predict a molecular fingerprint/SMILES from a MS/MS spectra. This upload contains the input data, configuration files, intermediate and the final re