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rdk/3D-geometric-deep-learning-in-drugs

3D-geometric-deep-learning-in-drugs

Ultimo commit 14 mar 2023

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rdk/AF2RankPython

Ultimo commit 2 apr 2022

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rdk/AHoJ-project

:wave: Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa.

Ultimo commit 3 nov 2022

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rdk/Awesome-Bioinformatics

A curated list of awesome Bioinformatics libraries and software.

Ultimo commit 11 gen 2022

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rdk/BayesianOptimizationPython

A Python implementation of global optimization with gaussian processes.

Ultimo commit 28 feb 2017

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rdk/Cloud-BindJupyter Notebook

Cloud-based Drug Binding Structure Prediction

Ultimo commit 16 dic 2023

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rdk/Creality-Helper-Script-Wiki

Wiki for Creality Helper Script

Ultimo commit 12 lug 2024

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rdk/DFMDockJupyter Notebook

DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.

Ultimo commit 2 ott 2024

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rdk/DeeplyToughPython

Ultimo commit 28 ago 2019

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rdk/DiffDock-PPPython

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

Ultimo commit 30 apr 2023

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rdk/DiffLinkerPython

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

Ultimo commit 15 gen 2024

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rdk/DoGSite3-Datasets

Here, we provide all datasets used for DoGSite binding site prediction performance analyses.

Ultimo commit 15 giu 2023

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rdk/FastRandomForestJava

A fast implementation of the Random Forest algorithm for the Weka environment

Ultimo commit 10 set 2017

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rdk/FasterForestJava

Fast Random Forests implementatios for Java.

Ultimo commit 3 giu 2026

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rdk/FasterMolecularSurfaceJava

Java library with optimized implementation of NumericalSurfece from CDK

Ultimo commit 5 giu 2026

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rdk/FlowDockPython

A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)

Ultimo commit 7 apr 2025

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rdk/GrASPPython

Ultimo commit 28 lug 2023

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rdk/HRMPython

Hierarchical Reasoning Model Official Release

Ultimo commit 3 ago 2025

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rdk/InsightManagerGroovy

A simplified wrapper for the Insight Java API

Ultimo commit 24 feb 2021

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rdk/JDTJava

Java Delaunay Triangulation

Ultimo commit 18 mag 2012

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