Getting Started

The best way to get started with a scientific python stack is to install Anaconda . See the installation instructions for additional assistance.

Once you have installed and activated your anaconda environment, OpenEye Toolkits can be installed through the following command

pip install -i https://pypi.anaconda.org/OpenEye/simple OpenEye-toolkits

Refer to our Python Toolkit documentation for further information, specifically for making a license available .

In [1]:
from openeye.oechem import OEChemIsLicensed

OEChemIsLicensed()
Out[1]:
True

The OENotebook library which provides convenience functions for using OEToolkits in the Jupyter Notebook can be installed with the following command:

pip install --pre --extra-index-url https://pypi.anaconda.org/OpenEye/channel/beta/simple OpenEye-oenotebook
In [2]:
import oenotebook as oenb
Out[2]:
In [3]:
oenb.license_check(silent=False)
Found valid license for OEChem
Found valid license for OEDepict
In [4]:
oenb.draw_smiles("CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC")
Out[4]: