CGRtools 3.1.9

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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.

COPYRIGHT

2014-2019 Ramil Nugmanov <[e-mail]> main developer 2014-2019 Timur Madzhidov <[e-mail]> atom ordering algorithm and API discussion 2014-2019 Alexandre Varnek <[e-mail]> base idea of CGR approach

CONTRIBUTORS

• Timur Gimadiev <[e-mail]>

• Ravil Mukhametgaleev <[e-mail]>

• Tagir Akhmetshin <[e-mail]>

• Adelia Fatykhova <[e-mail]>

• Dinar Batyrshin <[e-mail]>