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new_aizynthfinder

https://github.com/chengfengke/new_aizynthfinder

Science Score: 44.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (3.9%) to scientific vocabulary
Last synced: 10 months ago · JSON representation ·

Repository

Basic Info
  • Host: GitHub
  • Owner: chengfengke
  • Language: Python
  • Default Branch: main
  • Size: 11.3 MB
Statistics
  • Stars: 3
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created over 2 years ago · Last pushed almost 2 years ago
Metadata Files
Readme Changelog Citation

README.md

注意事项：开发时请勿将new_aizynthfinder包整个提交至git，提交前请运行git status进行检查

注意事项：开发时请勿将new_aizynthfinder包整个提交至git，提交前请运行git status进行检查

注意事项：开发时请勿将new_aizynthfinder包整个提交至git，提交前请运行git status进行检查

aizynthfinder-web（开发中）

基于aizynthfinder化学逆合成算法包制作的web网站的前后端代码仓库

前端 - aizynthfinder-web-frontend

技术选型

  • HTML + CSS + JavaScript 三件套
  • React
  • Ant Design组件库
  • Umi
  • Ant Design Pro 脚手架

基本页面

用户登录页

欢迎页

逆合成分析页

后端 - aizynthfinder-web-backend

技术选型

  • Python + Flask

快速开始

  1. 将项目克隆至本地

bash git clone https://github.com/nx-xn2002/aizynthfinder-web.git

  1. 安装相关依赖

安装最新LTS版本的node.js以便运行前端项目 https://nodejs.org/en

在命令行更新当前npm至最新版本

  1. 配置并启动前端项目

在idea、webstorm或pycharm等ide中，打开aizynthfinder-web/aizynthfinder-web-frontend文件夹，前端项目文件夹如图所示

在当前aizynthfinder-web-frontend目录下，命令行运行npm install指令安装依赖

运行完毕后，运行package.json文件中的start命令启动前端

image-20240302145719677

启动成功可在浏览器看到以下页面

  1. 配置并启动后端

运行拉取后端依赖包

bash git clone https://github.com/chengfengke/new_aizynthfinder.git

然后在包目录下运行拉取大文件

bash git lfs pull

完成后，为避免项目中出现冲突，请将当前拉取到的new_aizynthfinder文件夹内的.git隐藏文件夹删除并重新创建一个名为.git的文件夹

严格完成以上步骤后，将当前文件夹拖入aizynthfinder-web文件夹中，然后在pycharm中打开aizynthfinder-web/new_aizynthfinder文件夹

请使用new_aizynthfinder的虚拟环境运行该项目，另外，请通过pip install指令下载flask_cors和flask包

在aizynthfinder-web-backend/Config.py文件中，配置当前前端的路径

接下来，启动new_aizynthfinder/aizynthfinder-web-backend/app.py即可

  1. 在浏览器中使用默认账号密码admin尝试进行登录，若成功，则前后端配置启动完毕

Owner

  • Name: zxh
  • Login: chengfengke
  • Kind: user

Citation (CITATION.cff) 

# YAML 1.2
---
abstract: "We present the open-source AiZynthFinder software that can be readily used in retrosynthetic planning. The algorithm is based on a Monte Carlo tree search that recursively breaks down a molecule to purchasable precursors. The tree search is guided by an artificial neural network policy that suggests possible precursors by utilizing a library of known reaction templates. The software is fast and can typically find a solution in less than 10 s and perform a complete search in less than 1 min. Moreover, the development of the code was guided by a range of software engineering principles such as automatic testing, system design and continuous integration leading to robust software with high maintainability. Finally, the software is well documented to make it suitable for beginners. The software is available at http://www.github.com/MolecularAI/aizynthfinder."
authors:
  -
    family-names: Genheden
    given-names: Samuel
  -
    family-names: Thakkar
    given-names: Amol
  -
    family-names: "Chadimová"
    given-names: Veronika
  -
    family-names: Reymond
    given-names: "Jean-Louis"
  -
    family-names: Engkvist
    given-names: Ola
  -
    family-names: Bjerrum
    given-names: Esben
    orcid: "https://orcid.org/0000-0003-1614-7376"
cff-version: "1.1.0"
date-released: 2020-12-08
doi: "https://doi.org/10.1186/s13321-020-00472-1"
identifiers:
  -
    type: doi
    value: "10.1186/s13321-020-00472-1"
keywords:
  - retrosynthesis
  - casp
  - retrosynthesis
  - cheminformatics
  - "neural-networks"
  - "monte-carlo-tree-search"
  - "chemical-reactions"
  - astrazeneca
  - "reaction-informatics"
license: MIT
message: "If you use this software, please cite it using these metadata."
repository-code: "https://github.com/MolecularAI/aizynthfinder"
title: AiZynthFinder
version: "2.2.1"
...

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  • Watch event: 1

Dependencies

poetry.lock pypi
  • 239 dependencies
pyproject.toml pypi
  • black ^22.0.0 develop
  • invoke ^1.5.0 develop
  • mypy ^1.0.0 develop
  • pylint ^2.16.0 develop
  • pytest ^6.2.2 develop
  • pytest-black ^0.3.12 develop
  • pytest-cov ^2.11.0 develop
  • pytest-datadir ^1.3.1 develop
  • pytest-mccabe ^2.0.0 develop
  • pytest-mock ^3.5.0 develop
  • sphinx ^4.0.0 develop
  • deprecated ^1.2.10
  • grpcio ^1.24.0
  • ipywidgets ^7.5.1
  • jinja2 ^3.0.0
  • jupyter ^1.0.0
  • jupytext ^1.3.3
  • matplotlib ^3.0.0
  • networkx ^2.4
  • onnxruntime ^1.14.0
  • pandas ^1.0.0
  • pillow ^9.0.0
  • pymongo ^3.10.1
  • python >=3.9,<3.11
  • rdchiral ^1.0.0
  • rdkit ^2022.3.3
  • requests ^2.23.0
  • route-distances ^1.1.0
  • scipy ^1.0
  • tables ^3.6.1
  • tensorflow ^2.8.0
  • tensorflow-serving-api ^2.1.0
  • timeout-decorator ^0.5.0
  • tqdm ^4.42.1