nmrproc.properties

[onesectiononly]
#datadir should be an absolute directory, not a relative one with .. On Windows, use \\ as file separator
#for jupyter, relative is ok
#datadir=C:\\nmrfilterprojects
datadir=nmrfilterprojects/
msmsinput=testall.smi
predictionoutput=resultprediction.csv
result=result.txt
#option for solvent are "Methanol-D4 (CD3OD)", "Chloroform-D1 (CDCl3)", "Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)", or "Unreported"
solvent=Methanol-D4 (CD3OD)
tolerancec=0.2
toleranceh=0.02
spectruminput=realspectrum.csv
clusteringoutput=cluster.txt
rberresolution=.2
louvainoutput=clusterslouvain.txt
#default false
usehsqctocsy=false
#default true
usehmbc=true
#default is false
dotwobonds=false
usedeeplearning=false
debug=false
labelsimulated=true
#Folder name of Bruker folder and pdata folder number. Format: FOLDER_NAME, FOLDER_NAME/pdata/{PDATA FOLDER NUMBER}
hmbcbruker=15,1
hsqcbruker=16,1
hsqctocsybruker=18,1