chemical-reactions 开源项目推荐（103 个）

MolecularAI /aizynthfinder

一个用于逆合成规划的工具

pallada-92 /dna-3d-engine

用 DNA 代码实现的 3D 引擎！

SciML /Catalyst.jl

化学反应网络与系统生物学接口，用于科学机器学习（SciML）。高性能、GPU并行化和开源软件中的O（1）求解器。

reaktoro /reaktoro

一个用于建模化学反应系统的统一框架

rxn4chemistry /rxnfp

反应指纹、图谱和分类。配合我们发表于 Nature Machine Intelligence 的论文“Mapping the space of chemical reactions using attention-based neural networks”（http://rdcu.be/cenmd）的代码。

sustainable-processes /ORDerly

化学反应数据与基准。从 Open Reaction Database (ORD) 中提取和清洗数据

FiammettaC /Chemical-Reaction-Engineering-in-Python

本仓库包含一门面向希望学习如何解题和用 Python 编程的化学工程师的实用课程。课程将涵盖多个主题，如 Python 基础语法、数据结构、求解 ODE、化学计量、数据可视化和基础数据分析。

mjwen /bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

harirakul /chemlib

🧪 A comprehensive chemistry library for Python.

Laboratoire-de-Chemoinformatique /SynPlanner

计算机辅助合成规划

mrodobbe /Rxn-INSIGHT

Deterministic classification, naming, and analysis of chemical reactions

ksharindam /chemcanvas

User-friendly 2D chemical structure drawing tool

DanWBR /dwsim10

DWSIM - Open Source Process Simulator (.NET 10)

HICAI-ZJU /SciKGs

A Survey on Knowledge Graphs in AI for Science

XFluids /XFluids

a unified cross-architecture heterogeneous CFD solver

mjwen /rxnrep

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

thermohub /thermofun

A code for calculating the standard state thermodynamic properties at a given temperature and pressure.

SciML /ReactionNetworkImporters.jl

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

theochem /gopt

Python library for optimizing molecular structures and determining chemical reaction pathways.

yvsgrndjn /RXNMapper_v2

Updated fast, rule-free atom mapping for chemical reactions with a full pipeline to train, select, and evaluate your own RXNMapper/ALBERT model.