nanomolar

openpbs

An HPC workload manager and job scheduler for desktops, clusters, and clouds.

slurm

Slurm: A Highly Scalable Workload Manager

graphvite

GraphVite: A General and High-performance Graph Embedding System

LINE

LINE: Large-scale information network embedding

PPRL

Proteomic Pathway Representation Learning

esm

MEAN

This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.

drugVQA

Predicting Drug Protein Interaction using Quasi-Visual Question Answering System

MINN-DTI

Effective drug-target interaction prediction with mutual interaction neural network

equidock_public

EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

DiffDock-PP

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

flutter_server_box

ServerBox - server status & toolbox app using Flutter

ITN

hsm

Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."

alphafold_finetune

Python code for fine-tuning AlphaFold to perform protein-peptide binding predictions

CAMP

predicting peptide-protein interactions

gogs

Gogs is a painless self-hosted Git service

alphafold

Open source code for AlphaFold.

json_schema

Open Targets target-disease association schema

opentargets.github.io

Open Targets corporate website code using Jekyll

pytraj

Python interface of cpptraj

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

reduce

Reduce - tool for adding and correcting hydrogens in PDB files

chem.cr

Library for dealing with computational chemistry files

pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

pdbtools

A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files

pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.