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wjm41 / molplotly

add-on to plotly which show molecule images on mouseover!

Python 237 25 Updated Apr 10, 2024

karpathy / nn-zero-to-hero

Neural Networks: Zero to Hero

Jupyter Notebook 11,486 1,419 Updated Aug 18, 2024

AngelRuizMoreno / Jupyter_Dock

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.

Jupyter Notebook 253 66 Updated Oct 30, 2023

gcorso / DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Python 1,038 251 Updated Sep 5, 2024

NixOS / nixpkgs

Nix Packages collection & NixOS

Nix 17,332 13,569 Updated Sep 11, 2024

CDDLeiden / QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

Jupyter Notebook 38 7 Updated Sep 5, 2024

molmod / openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

Jupyter Notebook 141 46 Updated Aug 6, 2024

EBjerrum / scikit-mol

scikit-learn classes for molecular vectorization using RDKit

Jupyter Notebook 101 16 Updated Apr 26, 2024

PatWalters / practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

Jupyter Notebook 782 138 Updated Aug 27, 2024