Installing the Property Estimator

The Property Estimator is currently installable both from source and through conda. Whichever route is chosen, it is recommended to install the estimator within a conda environment, and allow the conda package manager to install the required dependencies.

More information about conda and instructions to perform a lightweight miniconda installation can be found here. It will be assumed that these have been followed and conda is available on your machine.

Installation from Conda

To install the propertyestimator from the omnia channel, simply run:

conda install -c openeye -c omnia propertyestimator

Optional Dependencies

To parameterize systems with the Amber tleap tool using a TLeapForceFieldSource the ambertools19 package must be installed:

conda install -c ambermd 'ambertools ==19.0'

Installation from Source

To install Property Estimator from source, clone the repository from github:

git clone
cd propertyestimator

Create a custom conda environment which contains the required dependencies and activate it:

conda env create --name propertyestimator --file devtools/conda-envs/test_env.yaml
conda activate propertyestimator

The final step is to install the estimator itself:

python develop

And that’s it!