Anaconda with Conda Installation¶

The Anaconda package can be downloaded from the Anaconda Distribution page for Windows, macOS and Linux platforms. Follow the very simple instructions given there for installation. For first time users we also recommend reading Getting started with conda and print out the Conda user cheat sheet reference.

Note

We recommend the installation of PYTHON 3 Anaconda packages. This version will default to Python 3 when creating new environments and building packages.

Hint

We recommend using the Anaconda package, which is a complete suite containing hundreds of open source Python packages. If disk-space is limited, we recommend the mini version of Anaconda, namely, Miniconda. Miniconda includes conda, its dependencies and Python.

The Miniconda package can be downloaded from Anaconda’s Miniconda page for Windows, macOS and Linux platforms.

After downloading and installing Anaconda, the OpenEye Python Toolkit package can be installed by the following steps:

First create a new conda environment:

$ conda create -n oepython python=3

Collecting package metadata (current_repodata.json): done
Solving environment: done

## Package Plan ##

  environment location: /anaconda3/envs/oepython

  added / updated specs:
    - python=3


The following packages will be downloaded:

    package                    |            build
    ---------------------------|-----------------
    libffi-3.2.1               |       h0a44026_6          43 KB
    ncurses-6.2                |       h0a44026_1         749 KB
    ------------------------------------------------------------
                                           Total:         792 KB

The following NEW packages will be INSTALLED:

  ca-certificates    pkgs/main/osx-64::ca-certificates-2020.1.1-0
  certifi            pkgs/main/osx-64::certifi-2020.4.5.1-py38_0
  libcxx             pkgs/main/osx-64::libcxx-4.0.1-hcfea43d_1
  libcxxabi          pkgs/main/osx-64::libcxxabi-4.0.1-hcfea43d_1
  libedit            pkgs/main/osx-64::libedit-3.1.20181209-hb402a30_0
  libffi             pkgs/main/osx-64::libffi-3.2.1-h0a44026_6
  ncurses            pkgs/main/osx-64::ncurses-6.2-h0a44026_1
  openssl            pkgs/main/osx-64::openssl-1.1.1g-h1de35cc_0
  pip                pkgs/main/osx-64::pip-20.0.2-py38_1
  python             pkgs/main/osx-64::python-3.8.2-hc70fcce_0
  readline           pkgs/main/osx-64::readline-8.0-h1de35cc_0
  setuptools         pkgs/main/osx-64::setuptools-46.1.3-py38_0
  sqlite             pkgs/main/osx-64::sqlite-3.31.1-h5c1f38d_1
  tk                 pkgs/main/osx-64::tk-8.6.8-ha441bb4_0
  wheel              pkgs/main/osx-64::wheel-0.34.2-py38_0
  xz                 pkgs/main/osx-64::xz-5.2.5-h1de35cc_0
  zlib               pkgs/main/osx-64::zlib-1.2.11-h1de35cc_3


Proceed ([y]/n)?

After entering “y” to proceed, a new ‘oepython’ environment will be created with Python 3.8.

Activate the newly created ‘oepython’ environment:
```
$ source activate oepython
(oepython) $
```
Warning

It is very important to activate a work environment before performing any additional installations, otherwise packages will be installed into the global Python environment.

Install the OpenEye Python Toolkits into the new environment:

(oepython) $ conda install -c openeye openeye-toolkits
Solving environment: done
...

The following NEW packages will be INSTALLED:

attrs:            17.3.0-py35h20e33bf_0
ca-certificates:  2017.08.26-h1d4fec5_0
coverage:         4.4.2-py35h8fc71f1_0
hypothesis:       3.38.5-py35h785bf34_0
libgcc-ng:        7.2.0-h7cc24e2_2
openeye-toolkits: 2018.2b2-py35_0       openeye
pluggy:           0.6.0-py35hb428803_0
py:               1.5.2-py35hfe8c5ce_0
pympler:          0.5-py35hc09b5c8_0
pytest:           3.3.2-py35_0
six:              1.11.0-py35h423b573_1
zope:             1.0-py35_0
zope.interface:   4.4.3-py35h9cef842_0

Proceed ([y]/n)? y

...

Run the OpenEye example oecheminfo.py to verify the installation has completed successfully:

(oepython) $ oecheminfo.py
Installed OEChem version: |oechemversion| platform: linux-g++4.x-x64 built: |builddate|
...

Warning

Setting the environment variable PYTHONPATH will override the path to the Python modules installed in a conda environment. Make sure PYTHONPATH is not set when using a virtual environment.