glossary.csv

terms, definitions
datadir, absolute directory  (On Windows use "\\" as file separator)
msmsinput, text file with the SMILES strings - candidate list (testall.smi)
namesinput, text file with names - candidate list. Name of file is always msmsinput with "names.txt" e.g. testallnames.txt
candidates, text file with smiles strings and names separated by ; Replaces msmsinput and namesinput if used
predictionoutput, files resulted from the predictions (resultprediction.csv)
result, file with att data calculated by NMRfilter (result.txt)
solvent, option for solvent are Methanol-D4 (CD3OD) Chloroform-D1 (CDCl3) Dimethylsulphoxide-D6 (DMSO-D6 C2D6SO) or Unreported
tolerancec, tolerance threshold for the 13C axis	(e.g. 0.2)
toleranceh, tolerance threshold for the 1H axis	(e.g. 0.02)
spectruminput, peak picked list from the available 2D NMR data (realspectrum.csv)
clusteringoutput, file with the clustered data from HMBC and HSQC-TOCSY data (cluster.txt)
rberresolution, tolerance threshold for the connectivity across different 2D NMR data (e.g. 0.2)
louvainoutput, (clusterslouvain.txt)
usehsqctocsy, define the use of HSQC-TOCSY or not (default false)
usehmbc, define the use of HMBC or not (default true)
dotwobonds, define the distance for the HMBC simulation (default false)
usedeeplearning, define the additional use of the deep learning method for chemical shift predictions (default true)
debug, if true produces various debug output (default false)