molecular-formulas

There are 7 repositories under molecular-formulas topic.

  • sirius-ms/sirius

    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)

    Language:Java841019920

  • sirius-ms/sirius-libs

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

    Language:Java517025
  • Material-2-One-Hot-Vector

    mcsorkun/Material-2-One-Hot-Vector

    Converts list of materials from molecular formula to one hot vectors

    Language:Python3101

  • jclaesen/pacMASS-python

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

    Language:Python1100

  • jclaesen/pacMASS-R

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

    Language:R1100

  • ekuester/Periodic-Table-Molecular-Formula

    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 )

    Language:C++0200

  • ekuester/GTK-Periodic-Table-Molecular-Formula

    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 )

    Language:C++20