enzymes 开源项目推荐（42 个）

AspirinCode /awesome-AI4MolConformation-MD

使用生成性人工智能和深度学习的分子（小分子、RNA、肽、蛋白质、酶、抗体和PPI）的形态和分子动力学（力场）列表

EngqvistLab /Tome

A machine learning model for the prediction of optimal growth temperature of microorganisms and enzyme catalytic optima

kamerlinlab /KIF

KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.

davidkastner /quantumPDB

Workflow for generate a database of proteins with quantum properties

GRONINGEN-MICROBIOME-CENTRE /MicrobeRX

MicrobeRX

HobnobMancer /cazy_webscraper

Web scraper to retrieve protein data catalogued by the CAZy, UniProt, NCBI, GTDB and PDB websites/databases.

rvhonorato /cazy-parser

A way to extract specific information from CAZy

ProteinGym /proteingym-benchmark

Collection of variant effect prediction models, webapp to list them as well as DVC pipeline to do benchmarking experiments against proteingym-base datasets.

ProteinGym /proteingym-base

Infrastructure for facilitating variant effect prediction using machine learning. Data class to combine assay, sequence, MSA and structure data to a coherent data package. Model cards for supervised and zeroshot ML models.

opentecr /opentecr

contains general information about the openTECR database

alexandrova-lab-ucla /phd3

QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT

balcilar /GCNNCourseCodes

Graph Analysis Course Notes

iriziotis /CSA-3D

A Python package to extract, annotate and manipulate catalytic site entities using annotations from the Mechanism and Catalytic Site Atlas

fork123aniket /End-to-End-Node-and-Graph-Classification-and-Explanation-App

Streamlit App for Node and Graph Classification and Explainability

o-ikne /Deep-Learning-Courses

This repository contains labs and tutorials on Convolutional Graph Networks (GCNs).

opentecr /opentecr-data

contains the actual data for the openTECR database

andrewtarzia /enzyme_screen

Molecular size calculations for enzyme reaction screening in metal--organic frameworks

jacgonisa /MetEOr

Pipeline developed during my MSc thesis: "Detection of Metagenomic Enzyme Variants of Biotechnological and Ecological Interest: The Case of Plastic-Degrading Enzymes"

EngqvistLab /brenparse

A library for parsing out data from the BRENDA database html files

Lucineer /cuda-biology

Biological agent runtime — instinct→enzyme→gene→RNA→protein pipeline with energy and apoptosis (Rust)