molecule 开源项目推荐（1,052 个）

cloudalchemy /ansible-prometheus

Deploy Prometheus monitoring system

epam /ketcher

基于网页的分子绘制工具

awslabs /dgl-lifesci

Python package for graph neural networks in chemistry and biology

CalebBell /thermo

化学工程设计库（ChEDL）中的热力学与相平衡组成部分

BioPandas /biopandas

Working with molecular structures in pandas DataFrames

konstruktoid /ansible-role-hardening

Ansible role to apply a security baseline. Systemd edition.

charnley /rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

datamol-io /datamol

Molecular Processing Made Easy.

junxia97 /awesome-pretrain-on-molecules

[IJCAI 2023 survey track] 化学预训练模型资源精选列表

cloudalchemy /ansible-grafana

Platform for analytics and monitoring

cloudalchemy /ansible-node-exporter

Provision basic metrics exporter for prometheus monitoring tool

ansible /vscode-ansible

Ansible IDE extension: auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.

MinkaiXu /GeoDiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

HICAI-ZJU /Scientific-LLM-Survey

科学大型语言模型：生物与化学领域的综述

thomas0809 /MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

liugangcode /torch-molecule

torch-molecule 是一个用于分子发现的深度学习包，采用 sklearn 风格的接口，面向性质预测、逆向设计和表示学习。

yuyangw /MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

AtomFlow-AI /MoleCode

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

lambdacasserole /avogadrio

通过将你最喜欢的分子作为你的壁纸来崇拜它。

zjunlp /Mol-Instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models