sunhwan

Awesome-ARKit

A curated list of awesome ARKit projects and resources. Feel free to contribute!

tabula

Tabula is a tool for liberating data tables trapped inside PDF files

chemprop

Message Passing Neural Networks for Molecule Property Prediction

django-on-docker

Dockerizing Django with Postgres, Gunicorn, and Nginx

TDC

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

pyslurm

Python Interface to Slurm

AutoDock-GPU

AutoDock for GPUs and other accelerators

pyfinance

Python package designed for general financial and security returns analysis.

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

seqlike

Unified biological sequence manipulation in Python

Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

timemachine

Differentiate all the things!

AMPL

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Cheminformatics-Teaching-Material

Resources, Code, and Other things I use to teach Cheminformatics.

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

GB_GA

Graph-based genetic algorithm

ball

The Biochemical Algorithms Library

rxdock

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

DockingPie

A Consensus Docking Plugin for PyMOL

pymol-psico

Pymol ScrIpt COllection (PSICO)

chembience

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

pAPRika

Advanced toolkit for binding free energy calculations

seekr2

Simulation-Enabled Estimation of Kinetic Rates - Version 2

tactics_protein_analysis

transformato

Set up relative free energy calculations using a common scaffold

Graph-Based-Molecular-Synthesis

Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.

pygen-structures

3D molecular structure generation for MD simulation