fiora
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BAMeScience
Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework employs a graph neural network to predict bond cleavages and fragme...
hellow! i'm vary interested in fiora since it can predict the spectra in negative ion mode. but it seems the model can't work with out a pretained model file, is...
The annotated fiora output predicts m/z and int values amended by information on fragment SMILES and adduct. For the provided example data (compound 'Example_0') it contains a fragment series specified...
The annotated fiora output predicts m/z and int values amended by information on fragment SMILES and adduct. For the provided example data (compound 'Example_0') it contains a fragment specified as:...
Consider an option to mute print statements generated in the script. Bests [jan]
Consider sorting the output of fiora starting with the smalles fragment mass. Bsts [jan]
Hi, excellent job! We have a problem. When we run the cmd, an error: `ERROR (2, 10) [21, 22, 23, 24] [24NH2][21CH2][22CH2][23OH]` What does this line mean? we believe that...
thanks for the work on this - i am excited to give it a go! noticed a few issues with the output format: 1. msp format does not add ion...
Your example data contains compound 'Example_3' which does result in a predicted spectra containing mz 311.938 in total 4 times. The reason being that 4 highly similar fragments with slightly...
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Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework employs a graph neural network to predict bond cleavages and fragme...