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.
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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
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Install python3.7 and git using brew
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
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Install python3.7 and git using Chocolately
choco install git choco install python3 -
Install virtualenv.
pip install virtualenv -
Create new environment and activate it.
virtualenv venv venv\Scripts\activate
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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
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Open .ipynb files from tutorial directory in Jupyter browser
If you still have questions, please open issue within github.
2014-2019 Ramil Nugmanov [email protected] main developer
2014-2019 Timur Madzhidov [email protected] atom ordering algorithm and API discussion
2014-2019 Alexandre Varnek [email protected] base idea of CGR approach
- Timur Gimadiev [email protected]
- Ravil Mukhametgaleev [email protected]
- Tagir Akhmetshin [email protected]
- Adelia Fatykhova [email protected]
- Dinar Batyrshin [email protected]