NMR-TS

De Novo Molecule Identification from NMR Spectra. Molecule identification from NMR spectrum using de novo molecule generator. This code is for reference only as it requires MPI and Gaussian environment which is hard to ensure among different clusters. Also, for the NMR spectrum prediction part, we have used a Gaussain encapsulation package which we can not make public for now. Replacing this part by a traditional Gaussian code or other NMR spectrum prediction method would solve the problem.