RASCALL Molecular Database
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RASCALL database as of June 4th 2019. The folder “Molecular_Data” contains spectral information about 16,367 molecules. Within it there are subfolders with the name of each molecule in SMILE format. In each molecule’s folder there are two files, one containing the RASCALL skeleton spectra data (see below for details and units) and one with the functional group information of the molecule. Please be advised that the RASCALL catalogue of molecular spectra presented here is a preliminary database. Before using the RASCALL data as molecular input for spectra simulations you are advised to contact the first author, Clara Sousa-Silva (cssilva@mit.edu), for technical support, clarification and the most up-to-date database.
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Zenodo创建时间：
2019-06-04
