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Search results for jupyter notebook rdkit
jupyter-notebook
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rdkit
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10 search results found
Jupyter_dock
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215
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.
Mols2grid
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195
Interactive molecule viewer for 2D structures
Py4chemoinformatics
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147
Python for chemoinformatics
Py4chemoinformatics
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53
Python for chemoinformatics
Chembience
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33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Mol_frame
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26
Chemical Structure Handling for Pandas DataFrames
Rdmc
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15
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Qchem
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10
An exploration of the state of the art in the application of data science to quantum chemistry.
Ai4pfas
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10
Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"
Pysmash
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10
Smash molecule and obtain significant fragments
Vaemols
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7
Variational Autoencoder for Molecules
Graph_neural_network
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7
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