Pinned Repositories
3D-geometric-deep-learning-in-drugs
3D-geometric-deep-learning-in-drugs
AHoJ-project
:wave: Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa.
Awesome-Bioinformatics
A curated list of awesome Bioinformatics libraries and software.
bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
biojava
FORK! :book::microscope::coffee: BioJava is an open-source project dedicated to providing a Java library for processing biological data.
compressor
Because we don't have enough time to read everything
dMaSIF
FasterForest
Fast Random Forests implementation for Weka. Streamlined version of Fan Supek's FastRandomForest.
p2rank
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
p2rank-datasets
Datasets for P2Rank project. https://github.com/rdk/p2rank
rdk's Repositories
rdk/p2rank
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
rdk/p2rank-datasets
Datasets for P2Rank project. https://github.com/rdk/p2rank
rdk/bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
rdk/biojava
FORK! :book::microscope::coffee: BioJava is an open-source project dedicated to providing a Java library for processing biological data.
rdk/compressor
Because we don't have enough time to read everything
rdk/fpocket
Fork of https://github.com/Discngine/fpocket
rdk/FasterForest
Fast Random Forests implementation for Weka. Streamlined version of Fan Supek's FastRandomForest.
rdk/alphafold3
AlphaFold 3 inference pipeline.
rdk/alphafold3-pytorch
Implementation of Alphafold 3 in Pytorch
rdk/arc1
Domain Specific Language for the Abstraction and Reasoning Corpus
rdk/boltz
Official repository for the Boltz-1 biomolecular interaction model
rdk/cdk
The Chemistry Development Kit
rdk/Cloud-Bind
Cloud-based Drug Binding Structure Prediction
rdk/Creality-Helper-Script-Wiki
Wiki for Creality Helper Script
rdk/DFMDock
DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.
rdk/DiffDock-PP
Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
rdk/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
rdk/FasterMolecularSurface
Java library with optimized implementation of NumericalSurfece from CDK
rdk/LBS-comparison
This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools
rdk/MFE
rdk/mzmine
mzmine source code repository
rdk/P2RANK_to_Chimera
This is a GitHub Repository to generate Chimera sessions from P2RANK output.
rdk/pinder
PINDER: The Protein INteraction Dataset and Evaluation Resource
rdk/PoseBench
Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)
rdk/prankweb
FORK! Web application for protein-ligand binding sites analysis and visualization
rdk/PredictBind
PredictBind is a wrapped inspired and built around P2Rank as ligand binding site predictor for proteins
rdk/Protenix
A trainable PyTorch reproduction of AlphaFold 3.
rdk/re-arc1
Reverse Engineering the Abstraction and Reasoning Corpus
rdk/rotation-invariant-random-features
rdk/Variational-Doob
Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling