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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

    <https://github.com/cimm-kzn/CGRtools/tree/master/tutorial>

  • Open .ipynb files from tutorial directory in Jupyter browser

If you still have questions, please open issue within github.

CONTRIBUTORS

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