161 Open source projects that are alternatives of or similar to mzLib

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A complete toolkit for shotgun proteomics data analysis

PyProphet: Semi-supervised learning and scoring of OpenSWATH results.

CoRA Docs

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

QUICK: A GPU-enabled ab intio quantum chemistry software package

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Molecular dynamics simulation software

MultiResolution Chemistry

LC-MS data processing tool for large-scale metabolomics experiments.

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

Learn the basics of chemistry doing the tests and using the periodic table

.NET DLL wrapper for reading Thermo .Raw files. Uses ThermoFisher.CommonCore NuGet packages provided by Thermo Fisher Scientific

Quantitative Analysis of Mass Spectrometry Data

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

A curated list of Cheminformatics libraries and software.

Animation engine for explanatory chemistry videos

NWChem: Open Source High-Performance Computational Chemistry

A library of free open source icons for science illustrations in biology and chemistry

Python version of the amazing Reaction Mechanism Generator (RMG).

Python for chemoinformatics

The chemistry library you were waiting for

Bioclipse2 Core.

Python wrapper for the PubChem PUG REST API.

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

Automatically extract chemical information from scientific documents

Thermo MSFileReader Python bindings

ANI-1 neural net potential with python interface (ASE)

Fast and Accurate CE-, GC- and LC-MS(/MS) Data Processing

An application based on Python and designed as a solution for geology related daily work.

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Curated list of known efforts in materials informatics

Mirror of Apache Chemistry OpenCMIS

DWSIM - Open Source Chemical Process Simulator (5.x series)

A mobile chemistry calculator with Flutter.

APBS - software for biomolecular electrostatics and solvation

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis

Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

Web Interface for ChEMBL @ EMBL-EBI

Periodum: An Interactive, Open-Source Periodic Table!

Molecule Validation and Standardization

A python package for Abel and inverse Abel transforms

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Graph-based molecule modeling toolkit for cheminformatics

Brainfarts are caused by the rupturing of the cerebral sphincter.

Quantum mechanic mass spectrometry calculation program

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

Public Workflows at GNPS

Fermi quantum chemistry program

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

NeoFlow: a proteogenomics pipeline for neoantigen discovery

Interface package for featurizing atomic structures

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

pyQms, generalized, fast and accurate mass spectrometry data quantification