Hello,
I am trying to test a public dataset using your Mass2Smiles predictor. Unfortunately, it does not generate any SMILES predictions.
Here is an example of my .msp file:
Name: 2O-rhamnosyl-swertisin
PrecursorMZ: 591.169
Num Peaks: 12
231.029861 123.0
253.047745 144.0
281.045044 401.0
282.049194 187.0
283.058228 246.0
292.036713 630.0
293.042908 538.0
294.055054 129.0
295.058319 347.0
297.041779 144.0
298.003113 109.0
300.805328 144.0
and this is the result for the prediction:
MSP block name,SMILES_1,SMILES_2,SMILES_3
2O-rhamnosyl-swertisin,,,
Could you please provide clarification on why no SMILES structures are being generated? Any guidance or troubleshooting steps would be greatly appreciated.
Thank you
Hello,
I am trying to test a public dataset using your Mass2Smiles predictor. Unfortunately, it does not generate any SMILES predictions.
Here is an example of my .msp file:
Name: 2O-rhamnosyl-swertisin
PrecursorMZ: 591.169
Num Peaks: 12
231.029861 123.0
253.047745 144.0
281.045044 401.0
282.049194 187.0
283.058228 246.0
292.036713 630.0
293.042908 538.0
294.055054 129.0
295.058319 347.0
297.041779 144.0
298.003113 109.0
300.805328 144.0
and this is the result for the prediction:
MSP block name,SMILES_1,SMILES_2,SMILES_3
2O-rhamnosyl-swertisin,,,
Could you please provide clarification on why no SMILES structures are being generated? Any guidance or troubleshooting steps would be greatly appreciated.
Thank you