rdk's repositories
p2rank-datasets
Datasets for P2Rank project. https://github.com/rdk/p2rank
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.
bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
compressor
Because we don't have enough time to read everything
pymol-psico
Pymol ScrIpt COllection (PSICO)
FasterForest
Fast Random Forests implementation for Weka. Streamlined version of Fan Supek's FastRandomForest.
alphafold3-pytorch
Implementation of Alphafold 3 in Pytorch
arxiv-sanity-lite
arxiv-sanity lite: tag arxiv papers of interest get recommendations of similar papers in a nice UI using SVMs over tfidf feature vectors based on paper abstracts.
asyncer
Asyncer, async and await, focused on developer experience.
atlassian-python-api
Atlassian Python REST API wrapper
cdk
The Chemistry Development Kit
Cloud-Bind
Cloud-based Drug Binding Structure Prediction
Creality-Helper-Script-Wiki
Wiki for Creality Helper Script
DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
FasterMolecularSurface
Java library with optimized implementation of NumericalSurfece from CDK
MolArt
MOLeculAR structure annoTator
mzmine
mzmine source code repository
prankweb
FORK! Web application for protein-ligand binding sites analysis and visualization
unsync
Unsynchronize asyncio
wildwood
Advanced random forest methods in Python