158 Open source projects that are alternatives of or similar to Cirpy

The Chemistry Development Kit

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

organic chemistry reaction prediction using NMT with Attention

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Python wrapper for the PubChem PUG REST API.

A library to interface molecules and machine learning.

Ideas for chemical similarity searches in MongoDB.

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

Library for reading and writing chemistry files

A Javascript cheminformatics toolkit.

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

Web Interface for ChEMBL @ EMBL-EBI

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Python for chemoinformatics

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Universal cheminformatics libraries, utilities and database search tools

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

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

Molecular dynamics simulation software

Molecule Validation and Standardization

chemical graph theory library for JavaScript

Official Python client for accessing ChEMBL API.

A curated list of Cheminformatics libraries and software.

Graph-based molecule modeling toolkit for cheminformatics

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.

Python script to plot periodic trends as a heat map over the periodic table of elements

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

A curated list of science- and engineering related repositories on GitHub and in neighboring counties

A curated list of Python packages related to chemistry

Atomic - Periodic Table

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

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

UCLCHEM - A gas-grain chemical code for Astrochemistry.

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

A curated list of resources for machine learning for small-molecule drug discovery

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Sparse Gaussian Process Potentials

an interactive 3D game that teaches Chemistry in a fun way

A C++ library for efficient tensor network calculations

⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit-pypi

Software to look for interrelationships between constants and find formulas for number sequences

🧪 A comprehensive chemistry library for Python.

Library for mass spectrometry projects

Brainfarts are caused by the rupturing of the cerebral sphincter.

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Robust, flexible and resource-efficient pipelines using Go and the commandline

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

Interface package for featurizing atomic structures

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

This library tackles the construction and efficient execution of computational chemistry workflows

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)

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

eXternal OPTimizer

This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2

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

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.