biocheming

watvina

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

CDPKit

The Chemical Data Processing Toolkit

gpt_academic

为GPT/GLM等LLM大语言模型提供实用化交互接口，特别优化论文阅读/润色/写作体验，模块化设计，支持自定义快捷按钮&函数插件，支持Python和C++等项目剖析&自译解功能，PDF/LaTex论文翻译&总结功能，支持并行问询多种LLM模型，支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, moss等。

a3fe

Automated Adaptive Absolute alchemical Free Energy calculator

AF3viewer

iPTM, PAE, pLDDT viewer via local html for Alphafold server (AF3)

AFM-LIS

Local Interaction Score (LIS) Calculation from AlphaFold-Multimer (Enhanced Protein-Protein Interaction Discovery via AlphaFold-Multimer)

AlphaFold3

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

ChatMol

ChatGPT in PyMOL now!

ChatTTS

ChatTTS is a generative speech model for daily dialogue.

ChemFlow

Uncover meaningful structures of latent spaces learned by generative models with flows!

ColabDock

Code for ColabDock paper

DeepICL

DiffBindFR

Diffusion model based protein-ligand flexible docking method

DiffInt

FCN-KAN

Kolmogorov–Arnold Networks with modified activation (using fully connected network to represent the activation)

featuredock

FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

kan-gpt

The PyTorch implementation of Generative Pre-trained Transformers (GPTs) using Kolmogorov-Arnold Networks (KANs) for language modeling

kanrl

Kolmogorov-Arnold Network for Reinforcement Leaning, initial experiments

ketcher

Web-based molecule sketcher

metis

Python-based GUI to collect Feedback of Chemist in Molecules

MolCRAFT

Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"

MRAG

Official Implementation of "Multi-Head RAG: Solving Multi-Aspect Problems with LLMs"

openfold

Trainable PyTorch reproduction of AlphaFold 2

Proteus

rf_diffusion_all_atom

Public RFDiffusionAA repo

StructureGPT

SyntheMol

Combinatorial antibiotic generation

TS_Enhanced

Enhanced Thompson Sampling

Umol

Protein-ligand structure prediction

Zamba2

PyTorch implementation of models from the Zamba2 series.