https://github.com/rdk/p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

binding-sites bioinformatics drug-discovery groovy java ligand machine-learning mmcif molecular-structures p2rank pdb protein-ligand-docking protein-ligand-interactions protein-structure protein-surface proteins pymol random-forest structural-bioinformatics virtual-screening

Last synced: 12 Apr 2025

https://github.com/rdk/p2rank-datasets

Datasets for P2Rank project. https://github.com/rdk/p2rank

Last synced: 27 Feb 2026

https://github.com/rdk/fasterforest

Fast Random Forests implementation for Weka. Streamlined version of Fan Supek's FastRandomForest.

decision-trees machine-learning random-forest weka

Last synced: 04 Apr 2025

https://github.com/rdk/fastermolecularsurface

Java library with optimized implementation of NumericalSurfece from CDK

Last synced: 04 Apr 2025

https://github.com/rdk/funpdbe-validator

forked from https://gitlabci.ebi.ac.uk/pdbe-kb/funpdbe/funpdbe-validator.git

Last synced: 16 Jul 2025

https://github.com/rdk/pointsite_assessment

Assessment of testing data for PointSite project

Last synced: 18 Jan 2026

https://github.com/rdk/p2rank-dev-models

development models for p2rank project

Last synced: 18 Jan 2026

https://github.com/rdk/p2rank-ions-data

Last synced: 19 Mar 2026

https://github.com/rdk/rest-api-browser

Fork of https://bitbucket.org/atlassian/rest-api-browser

Last synced: 04 Apr 2025