160 Open source projects that are alternatives of or similar to isotope

Library for mass spectrometry projects

Ideas for chemical similarity searches in MongoDB.

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

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APBS & PDB2PQR - software for biomolecular electrostatics and solvation

Build Petri net models compositionally

Periodum: An Interactive, Open-Source Periodic Table!

Teaching Utility for Classical Atomistic Simulation.

The pmartR R package provides functionality for quality control, normalization, exploratory data analysis, and statistical analysis of mass spectrometry (MS) omics data, in particular proteomic (either at the peptide or the protein level), lipidomic, and metabolomic data. This includes data transformation, specification of groups that are to be …

A complete toolkit for shotgun proteomics data analysis

Brings Orbitrap Mass Spectrometry Data to Life; Multi-platform, Fast and Colorful R package.

Pytorch differentiable molecular dynamics

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

periodic-table.io

A MALDI Mass Spectrometry Bioinformatics Platform

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

active learning for accelerated high-throughput virtual screening

Glycan Analysis and Glycoinformatics Library for Python

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

A library for deisotoping and charge state deconvolution of complex mass spectra

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

The repo for LFQ-Analyst

extract and tweak data from electrochemical tests of cells

Deep learning for molecules and materials book

A library for using chemistry in your applications

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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

A mobile chemistry calculator with Flutter.

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

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

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

A python package for Abel and inverse Abel transforms

Bioclipse2 Core.

Quantum mechanic mass spectrometry calculation program

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

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

Graph-based molecule modeling toolkit for cheminformatics

Fermi quantum chemistry program

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

Organic/biological mass spectrometry data analysis (development version).

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

XDrawChem is a two-dimensional molecule drawing program.

Animation engine for explanatory chemistry videos

organic chemistry reaction prediction using NMT with Attention

Web Interface for ChEMBL @ EMBL-EBI

GUI for OPEM library

Python for chemoinformatics

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

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

Molecular dynamics simulation software

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

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

A Python wrapper for the Chemistry Development Kit (CDK)

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

Thermo MSFileReader Python bindings

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Automated reaction pathway search for gas-phase molecules

A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting

Chemistry, Gamified