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Repositórios de rdk

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

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

Último commit 14 de mar. de 2023

 (3 stars) (0 forks) (0 issues indexadas) (0 good first issues abertas)
rdk/AF2RankPython

Último commit 2 de abr. de 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.

Último commit 3 de nov. de 2022

 (2 stars) (0 forks) (0 issues indexadas) (0 good first issues abertas)
rdk/Awesome-Bioinformatics

A curated list of awesome Bioinformatics libraries and software.

Último commit 11 de jan. de 2022

 (2 stars) (0 forks) (0 issues indexadas) (0 good first issues abertas)
rdk/BayesianOptimizationPython

A Python implementation of global optimization with gaussian processes.

Último commit 28 de fev. de 2017

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rdk/Cloud-BindJupyter Notebook

Cloud-based Drug Binding Structure Prediction

Último commit 16 de dez. de 2023

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rdk/Creality-Helper-Script-Wiki

Wiki for Creality Helper Script

Último commit 12 de jul. de 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.

Último commit 2 de out. de 2024

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rdk/DeeplyToughPython

Último commit 28 de ago. de 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)

Último commit 30 de abr. de 2023

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rdk/DiffLinkerPython

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

Último commit 15 de jan. de 2024

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rdk/DoGSite3-Datasets

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

Último commit 15 de jun. de 2023

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rdk/FastRandomForestJava

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

Último commit 10 de set. de 2017

 (1 star) (0 forks) (0 issues indexadas) (0 good first issues abertas)
rdk/FasterForestJava

Fast Random Forests implementatios for Java.

Último commit 3 de jun. de 2026

 (0 stars) (1 fork) (0 issues indexadas) (0 good first issues abertas)
rdk/FasterMolecularSurfaceJava

Java library with optimized implementation of NumericalSurfece from CDK

Último commit 5 de jun. de 2026

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rdk/FlowDockPython

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

Último commit 7 de abr. de 2025

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rdk/GrASPPython

Último commit 28 de jul. de 2023

 (1 star) (0 forks) (0 issues indexadas) (0 good first issues abertas)
rdk/HRMPython

Hierarchical Reasoning Model Official Release

Último commit 3 de ago. de 2025

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rdk/InsightManagerGroovy

A simplified wrapper for the Insight Java API

Último commit 24 de fev. de 2021

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rdk/JDTJava

Java Delaunay Triangulation

Último commit 18 de mai. de 2012

 (0 stars) (0 forks) (0 issues indexadas) (0 good first issues abertas)