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.

p2rank-datasets

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

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

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

Awesome-Bioinformatics

A curated list of awesome Bioinformatics libraries and software.

AHoJ-project

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

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

fpocket

Fork of https://github.com/Discngine/fpocket

GrASP

pyKVFinder

pyKVFinder: Python-C parallel KVFinder

pymol-psico

Pymol ScrIpt COllection (PSICO)

AF2Rank

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

DiffLinker

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

MFE

MolArt

MOLeculAR structure annoTator

mzmine

mzmine source code repository

p2rank-dev-models

development models for p2rank project

p2rank-ions-data

prankweb

FORK! Web application for protein-ligand binding sites analysis and visualization

rotation-invariant-random-features

unsync

Unsynchronize asyncio

wildwood

Advanced random forest methods in Python