Search Results for "rdkit"
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Showing 7 open source projects for "rdkit"
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Over two-thirds of people reuse passwords across sites, resulting in an increasingly insecure e-commerce ecosystem. Learn how passwordless can not only mitigate these issues but make the authentication experience delightful. Implement Auth0 in any application in just five minutes
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SafetyIQ is revolutionizing the way businesses approach safety. As a leading provider of comprehensive workplace safety software, we cater to four key areas: Mobile Worker Safety, EHS (Environment, Health, and Safety), Fatigue Management, and Training. Our platform is designed to safeguard your workers, no matter their location or task, ensuring all-around safety compliance. Unlike most safety software providers that only react to incidents or implement proactive measures, SafetyIQ introduces a third pillar to safety management - predictive analytics. We transform the untapped wealth of safety data within your organization into actionable insights to inform safety strategies, mitigating risks even before they aris
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Jupyter Dock
Perform molecular docking protocols interactively
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. These notebooks are Python 3 compatible. Each protocol and Jupyter notebook has its own test folder for testing and reproducibility evaluation. For all notebooks, the demonstration includes the use of AutoDock Vina and Ledock. When available, some alternatives are mentioned in the protocol. Jupyter Dock's initial goal... -
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dualword-chem
chemical viewer
chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem -
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity... -
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
BackBox seamlessly integrates with network monitoring and NetOps platforms and automates configuration backups, restores, and change detection. BackBox also provides before and after config diffs for change management, and automated remediation of discovered network security issues.
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MolCore is a open source library for chemistry, intended to bridge between the existing RDKit and Open Babel projects. MolCore will serve as the central "core" code between the two projects.
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rdk_py3_branch
rdkit python 3 support
mercurial repos for the development of a python3 compatible rdkit . -
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Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of OpenBabel, RDKit and the CDK.
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