SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java

Converts list of materials from molecular formula to one hot vectors

Prediction of the atomic composition based on a single accurate mass -- Python

Prediction of the atomic composition based on a single accurate mass -- R

Periodic Table of the elements ( PTE ) combined with information about elements and calculation of molecular formulas and their molecular weight, the amount of the contained elements in percent is given. ( C++ / Linux / Gnome / GTK / gtkmm / chemistry / PTE / PSE )

Periodic Table of the elements ( PTE ) combined with information about elements and calculation of molecular formulas and their molecular weight, the amount of the contained elements in percent is given. ( C++ / Linux / Gnome / GTK / gtkmm / chemistry / PTE / PSE )