There has been huge progress in the open cheminformatics field in both methods and software development. Unfortunately, there has been little effort to unite those methods and software into one package.Source text:(Wojcikowski et al., 2015) Open Drug Discovery Toolkit (ODDT): a…
3D-e-Chem-VM
Desktop

3D-e-Chem-VM

Integrates cheminformatics and bioinformatics tools for the analysis of…

Integrates cheminformatics and bioinformatics tools for the analysis of protein−ligand interaction data. 3D-e-Chem-VM is an open source, freely available Virtual Machine that consists of software…

Click2Drug
Data

Click2Drug

Contains a comprehensive list of computer-aided drug design (CADD) software,…

Contains a comprehensive list of computer-aided drug design (CADD) software, databases and web services. Click2Drug classifies tools according to their application field, trying to cover the whole…

RDKit
Desktop

RDKit

Provides tools for cheminformatics, computational chemistry, and predictive…

Provides tools for cheminformatics, computational chemistry, and predictive modeling. RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python. RDKit provides…

Open Babel
Desktop

Open Babel

An open source chemistry toolbox. Open Babel is a chemical toolbox designed to…

An open source chemistry toolbox. Open Babel is a chemical toolbox designed to speak the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. It's an open,…

OpenEye
Desktop

OpenEye

Makes most of its technology available as toolkits programming libraries…

Makes most of its technology available as toolkits programming libraries suitable for custom development. OpenEye software is designed for scientific rigor, as well as speed, scalability and platform…

ODDT
Desktop

ODDT Open Drug Discovery Toolkit

Aims to fulfill the need for comprehensive and open source drug discovery…

Aims to fulfill the need for comprehensive and open source drug discovery software. ODDT was developed as a free and open source tool for both computer aided drug discovery (CADD) developers and…

CADDSuite
Desktop

CADDSuite

A flexible and open workflow-enabled framework for computer-aided drug design.

A flexible and open workflow-enabled framework for computer-aided drug design.

Drugster
Desktop

Drugster

Features a novel workflow that guides the user through each logical step of the…

Features a novel workflow that guides the user through each logical step of the iterative 3D structural optimization setup and drug design process, by providing a seamless interface to all…

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