546 Open source projects that are alternatives of or similar to Awesome Cheminformatics

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

The Chemistry Development Kit

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)

Python for chemoinformatics

Web Interface for ChEMBL @ EMBL-EBI

organic chemistry reaction prediction using NMT with Attention

A library to interface molecules and machine learning.

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

Molecular dynamics simulation software

Python wrapper for the PubChem PUG REST API.

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

Official Python client for accessing ChEMBL API.

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

APBS - software for biomolecular electrostatics and solvation

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

Ideas for chemical similarity searches in MongoDB.

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

Molecule Validation and Standardization

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

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

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

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

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

chemical graph theory library for JavaScript

Library for reading and writing chemistry files

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

Python package for graph neural networks in chemistry and biology

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

Universal cheminformatics libraries, utilities and database search tools

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

Graph-based molecule modeling toolkit for cheminformatics

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

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

A Javascript cheminformatics toolkit.

The modern C++ library for sequence analysis. Contains version 3 of the library and API docs.

🔬 Assemble large genomes using short reads

karyoploteR - An R/Bioconductor package to plot arbitrary data along the genome

Open Drug Discovery Toolkit

Quickly search, compare, and analyze genomic and metagenomic data sets.

Ultrafast de novo assembly for long noisy reads (though having no consensus step)

The chemistry library you were waiting for

GenomeTools genome analysis system.

React component for Cytoscape.js network visualisations

Manipulating VASP files with Python.

A deep learning framework for molecular docking

Core BioPerl 1.x code

🍺🔬 Bioinformatics formulae for the Homebrew package manager (macOS and Linux)

🔬 BEDOPS: high-performance genomic feature operations

A genome browser that shows long reads and complex variants better

Protein Graph Library

A curated list of resources for learning bioinformatics.

Deep learning infrastructure for bioinformatics

Python for Bioinformatics

Examples of using deep learning in Bioinformatics

A community-maintained repository of cancer clinical knowledge bases and databases focused on cancer variants.

Toolset for SV simulation, comparison and filtering

Ten Quick Tips for Deep Learning in Biology

Proof-of-concept seq-to-graph mapper and graph generator

Reads simulator

Genome assembly evaluation tool