CIMtools

ChemoInformatics Modeling tools distributive.
Include ISIDA Fragmentor python wrapper and RDtool atom-to-atom mapper python wrapper.

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

  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 Chocolatey

  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 CIMtools
  

• Install CGRtools library DEV version for features that are not well tested. Git lfs installation required https://git-lfs.github.com/.

  pip install -U git+https://github.com/stsouko/CIMtools.git@master#egg=CIMtools
  

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

SETUP

• add CHEMAXON_REST environment variable (optional)

    export CHEMAXON_REST="url/to/webservices" [in BASH]
  

PACKAGING

For wheel generation just type next command in source root

python setup.py bdist_wheel

On Linux additionally do repairing of package

pip install auditwheel
auditwheel repair dist/CIMtools-<version>-<python_version>-linux_x86_64.whl

COPYRIGHT

2015-2020 Ramil Nugmanov nougmanoff@protonmail.com main developer

CONTRIBUTORS

• Assima Rakhimbekova asima.astana@outlook.com
• Tagir Akhmetshin tagirshin@gmail.com
• Zarina Ibragimova zarinaIbr12@yandex.ru