74 Open source projects that are alternatives of or similar to DrugEx

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

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)

Universal cheminformatics libraries, utilities and database search tools

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

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

A deep learning framework for molecular docking

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

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

An integrated negative design python library for desirable HTS/VS database design

A tool for retrosynthetic planning

The official sources for the RDKit library

Python for chemoinformatics

Python package for graph neural networks in chemistry and biology

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

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

Official Python client for accessing ChEMBL API.

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

🔬📚 Galaxy Tool wrappers

A graph-based deep learning framework for life science

Python for chemoinformatics

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

Molecular dynamics simulation software

3D molecular fingerprints

Library for reading and writing chemistry files

Molecule Validation and Standardization

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

Deep Reinforcement Learning for de-novo Drug Design

Python wrapper for the NCI Chemical Identifier Resolver (CIR)

organic chemistry reaction prediction using NMT with Attention

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

Open Drug Discovery Toolkit

The Chemistry Development Kit

Solver of multiobjective linear optimization problems (MOMIP, MOLP, MOIP, MOCO): generic part

chemical graph theory library for JavaScript

Python wrapper for the PubChem PUG REST API.

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

A Universal Deep Reinforcement Learning Framework

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

A Javascript cheminformatics toolkit.

A library to interface molecules and machine learning.

Modular Java framework for meta-heuristic optimization

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

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

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

Generalized and Efficient Blackbox Optimization System.

Graph-based molecule modeling toolkit for cheminformatics

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

Web Interface for ChEMBL @ EMBL-EBI

Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules

Ideas for chemical similarity searches in MongoDB.

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

No description or website provided.

"Using Genetic Algorithms for Multi-depot Vehicle Routing" paper implementation.

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

Cheminformatics formulae for the Homebrew package manager

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

IUPAC SMILES+ Specification

A curated list of Cheminformatics libraries and software.

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.