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cartridge

Ecommerce for Mezzanine

codes-for-medium-articles

Codes for Medium Articles

datasharing

The Leek group guide to data sharing

diffdock

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

diffdock-1

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

difflinker

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

diffsbdd

A Euclidean diffusion model for structure-based drug design.

django-guardian

Implementation of per object permissions for Django 1.2+

druggen

Official implementation of DrugGEN

equibind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

fileoperations

The aim of this repo is to help researchers dealing with file operations by using python in molecular modeling field.

isdb

A database of In-Silico predicted MS/MS spectrum of Natural Products

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.

main

Packages for Pisi-2.0 library, desktops, programming, supported with team

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

molgears

molgears

onionnet-2

OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.

point-cloud

protein-ligand-interaction-graphs

pymol

Pymol Toolkit

stamp-dpi

Deep Learning for Drug Protein Interaction (DPI) Prediction

yatcm

yavst

Yet Another Virtual Screening Tool (for AutoDock 4)