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Project description
CGRTools
Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.
- Basic opertions:
Read /write /convert formats MDL .RDF and .SDF, SMILES, .MRV
Standardize reactions and valid structures checker.
Produce CGRs.
Perfrom subgraph search.
Build /correct molecules and reactions.
Produce template based reactions.
INSTALL
Linux Debian based
Install python3.7, virtualenv and git
` sudo apt install python3.7 python3.7-dev git python3-virtualenv `
Create new environment and activate it.
` virtualenv -p python3.7 venv source venv/bin/activate `
Mac
Install python3.7 and git using [brew](<https://brew.sh>)
` brew install git brew install python3 `
Install virtualenv.
` pip install virtualenv `
Create new environment and activate it.
` virtualenv -p python3.7 venv source venv/bin/activate `
Windows
Install python3.7 and git using [Chocolately](<https://chocolatey.org/>)
` choco install git choco install python3 `
Install virtualenv.
` pip install virtualenv `
Create new environment and activate it.
` virtualenv venv venv\Scripts\activate `
General part
stable version will be available through PyPI
` pip install CGRTools `
Install CGRtools library DEV version for features that are not well tested
` pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools `
Jupyter integration:
` pip install jupyter jupyter notebook `
Download tutorial files to same directory
Open .ipynb files from tutorial directory in Jupyter browser
If you still have questions, please open issue within github.
COPYRIGHT
2014-2019 Ramil Nugmanov <stsouko@live.ru> main developer 2014-2019 Timur Madzhidov <tmadzhidov@gmail.com> atom ordering algorithm and API discussion 2014-2019 Alexandre Varnek <varnek@unistra.fr> base idea of CGR approach
CONTRIBUTORS
Timur Gimadiev <timur.gimadiev@gmail.com>
Ravil Mukhametgaleev <sonic-mc@mail.ru>
Tagir Akhmetshin <tagirshin@gmail.com>
Adelia Fatykhova <adelik21979@gmail.com>
Dinar Batyrshin <batyrshin-dinar@mail.ru>
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