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aizynthfinder

A tool for retrosynthetic planning

alphadev

google团队人工智能排序

alphalink2

AlphaLink2: Integrating crosslinking MS data into Uni-Fold-Multimer

alphashape

Toolbox for constructing alpha shapes.蛋白质口袋计算的alpha shape方法

ankh

Ankh: Optimized Protein Language Model

apbs

Software for biomolecular electrostatics and solvation calculations

autosynroute

合成路线设计

awesome-chatgpt-prompts

This repo includes ChatGPT prompt curation to use ChatGPT better.

awesome-chatgpt-prompts-zh

ChatGPT 中文调教指南。各种场景使用指南。学习怎么让它听你的话。

awesome-denovo-papers

Awesome De novo drugs design papers

awesome-docking

An awesome & curated list of docking papers

awesome-protein-design

A curated list of awesome protein design research, software and resources.

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.

bio-transformers

bio-transformers is a wrapper on top of the ESM/Protbert model, trained on millions on proteins and used to predict embeddings.

biopandas

Working with molecular structures in pandas DataFrames

biopharmacy

bioseperation

bottom-up-de-novo-design

cbio

chatpaper

Use ChatGPT to summarize the arXiv papers. 全流程加速科研，利用chatgpt进行论文总结+润色+审稿+审稿回复

cheshire-gapfilling

chroma

A generative model for programmable protein design

clean

CLEAN: a contrastive learning model for high-quality functional prediction of proteins

cobrapy

COBRApy is a package for constraint-based modeling of metabolic networks.

code-for-turbopetase

code for TubroPETase paper

colabdesign

Making Protein Design accessible to all via Google Colab!

conplex

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

cpptraj

Biomolecular simulation trajectory/data analysis.

cs-self-learning

计算机自学指南

ctr

Implementation of "Clustered Tree Regression to Learn Protein Energy Change with Mutated Amino Acid"