163 Open source projects that are alternatives of or similar to AMPL

A library to interface molecules and machine learning.

Library for reading and writing chemistry files

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Web Interface for ChEMBL @ EMBL-EBI

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

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Universal cheminformatics libraries, utilities and database search tools

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

The Chemistry Development Kit

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Official Python client for accessing ChEMBL API.

Molecular dynamics simulation software

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Python wrapper for the PubChem PUG REST API.

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

chemical graph theory library for JavaScript

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A lightweight python-only library for reading and writing SMILES strings

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

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Chemoinformatics toolkit with support for inorganic molecules

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

Mirror of Apache Chemistry OpenCMIS

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

A Chemical Knowledge Graph of What is Common in the World.

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)

Quantum Package : a programming environment for wave function methods

Build Petri net models compositionally

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

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073

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

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.

3D molecular fingerprints

No description or website provided.

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

Animation engine for explanatory chemistry videos

Sparse Gaussian Process Potentials

🧪 A comprehensive chemistry library for Python.

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

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

Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".

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

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

extract and tweak data from electrochemical tests of cells

Proton Exchange Membrane (PEM) Fuel Cell Dataset

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.

Automated reaction pathway search for gas-phase molecules

Pytorch differentiable molecular dynamics