Substituent prediction - Githubissues

glasgowcompbio / ms2ldaviz

Substructural discovery in untargeted metabolomics data using LDA topic modelling.

http://ms2lda.org

MIT License

11 stars 8 forks source link

Closed ocherwei closed 5 years ago

ocherwei commented 5 years ago

Adding the method to predict substituents from fragment spectra. Not tested yet