SLURM Installer

A demo of Combined structure free energy perturbation (CS-FEP) approach

Bisheng is an open LLM devops platform for next generation AI applications.

Plausibility checks for generated molecule poses.

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Computational toolbox for virtual High Throughput Screening

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

AutoDock Vina

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

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

pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行

Official git repository for Biopython (originally converted from CVS)

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

PDBFixer fixes problems in PDB files

source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"

SMILES Pair Encoding: A data-driven substructure representation of chemicals

Target prediction

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization

forgeNet: FORest Graph-Embedded deep feedforward NETwork

A repository of bioinformatic scripts, SOPs, and tutorials for analyzing microbiome data.

Example notebooks that show how to apply machine learning, deep learning and reinforcement learning in Amazon SageMaker

A new approach for representing biological sequences