Bug#238452: ITP: lsd -- finds molecular structure from NMR data
Package: wnpp
Severity: wishlist
lsd finds chemical structure from NMR data
Licence: GPL
about lsd: http://www.univ-reims.fr/Labos/UPRESA6013/GNOSIE/LSD/index.html
download lsd: http://www.univ-reims.fr/Labos/UPRESA6013/GNOSIE/LSD/LSD-3.1.6.tar.gz
The aim of the LSD program is to find all possible molecular
structures of an organic compound that are compatible
with its spectroscopic data.
Structure building relies on connectivity data found in 2D NMR
spectra, without any reference to a chemical shift database.
Molecular structures containing up to 50 non-hydrogen atoms were
investigated by means of the LSD program.
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