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2017_gray_informativeaa

To draw general conclusions about the effects of different amino acid substitutions, we analyzed 34,373 mutations in fourteen proteins whose effects were measured using large-scale mutagenesis approaches. Methionine was the most tolerated substitution while proline was the least tolerated. Histidine and asparagine best recapitulated the effects of

3d-generative-sbdd

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

aednet-adaptive-edge-deleting-network-for-subgraph-matching

AEDNet: Adaptive Edge-Deleting Network For Subgraph Matching

af2complex

Predicting direct protein-protein interactions with AlphaFold deep learning neural network models.

ai4sci-micam

This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu, Tao Qin, Jie Wang, Yongdong Zhang, Feng Wu, Tie-Yan Liu. ICLR 2023.

aizynthfinder

A tool for retrosynthetic planning

alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

alchemlyb

the simple alchemistry library

alphafill

AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By adding the molecular context to the protein structures, the models can be more easily appreciated in terms of function and structure integrity.

alphafold

Open source code for AlphaFold.

alphafold-optimized

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

alphafold_ljp

annotated-transformer

An annotated implementation of the Transformer paper.

askcos

Software package for computer aided synthesis planning

askcos_synthesizability

asrt_speechrecognition

A Deep-Learning-Based Chinese Speech Recognition System 基于深度学习的中文语音识别系统

atommap

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

awesome-talking-head-generation

bayestab

this is the BateStab program

bioseq-gfn-al

Code for "Biological Sequence Design with GFlowNets", 2022

bkms-data

chemoenzymatic-askcos

Base image providing dependencies for ASKCOS Docker images

chroma

Implementation of Chroma, generative models of protein using DDPM and GNNs, in Pytorch

clebsch_gordan_coeffs

arbitrary precision clebsch-gordan coefficients for SO(3)

colab-db.github.io

Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics

colabdesign

Making Protein Design accessible to all via Google Colab!

colabfold

Making Protein folding accessible to all!

confgf

Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).