Pinned Repositories
3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
AF3_mmseqs2
Alphafold3 using mmseqs2-gpu for sequence query
AFEP
calculate the atom-wise free energy contribution using FEP
CDPKit
The Chemical Data Processing Toolkit
iview
Interactive HTML5 visualizer of protein-ligand complex
Ligand-Optimiser
Python optimisation of atomistic ligand charges to maximize receptor binding affinity
MODEDock
Protein ligand docking based on multiple-objective differential evolution algorithm
PythonMMGBSA
Program for running end point free energy calculations on protein-ligand complexes using AMBER and its associated MMPBSA.py program. Requires only a protein and ligand structure as input.
Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
biocheming's Repositories
biocheming/watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
biocheming/AF3_mmseqs2
Alphafold3 using mmseqs2-gpu for sequence query
biocheming/BindCraft
User friendly and accurate binder design pipeline
biocheming/FEP-SPell-ABFE
FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
biocheming/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。
biocheming/a3fe
Automated Adaptive Absolute alchemical Free Energy calculator
biocheming/AF3viewer
iPTM, PAE, pLDDT viewer via local html for Alphafold server (AF3)
biocheming/AFF2024
No description yet.
biocheming/AlphaFold3
Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch
biocheming/alphafold3_deepmind
AlphaFold 3 inference pipeline.
biocheming/boltz
Official repository for the Boltz-1 biomolecular interaction model
biocheming/Cfold
Structure prediction of alternative protein conformations
biocheming/ChatMol
ChatGPT in PyMOL now!
biocheming/ChatTTS
ChatTTS is a generative speech model for daily dialogue.
biocheming/ChemFlow
Uncover meaningful structures of latent spaces learned by generative models with flows!
biocheming/ColabDock
Code for ColabDock paper
biocheming/DiffInt
biocheming/DrugHIVE
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
biocheming/featuredock
FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
biocheming/foldmason
Multiple Protein Structure Alignment at Scale with FoldMason
biocheming/Interformer
biocheming/ketcher
Web-based molecule sketcher
biocheming/metis
Python-based GUI to collect Feedback of Chemist in Molecules
biocheming/MolCRAFT
Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
biocheming/MRAG
Official Implementation of "Multi-Head RAG: Solving Multi-Aspect Problems with LLMs"
biocheming/openfold
Trainable PyTorch reproduction of AlphaFold 2
biocheming/Proteus
biocheming/scidataflow
Command line scientific data management tool
biocheming/TS_Enhanced
Enhanced Thompson Sampling
biocheming/Zamba2
PyTorch implementation of models from the Zamba2 series.