169 Open source projects that are alternatives of or similar to Jupyter_Dock

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RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

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

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

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

waka waka

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

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

An integrated visual environment for metabolic modeling with common methods such as FBA, FVA and Elementary Flux Modes, and advanced features such as thermodynamic methods, extended Minimal Cut Sets, OptKnock, RobustKnock, OptCouple and more!

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