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/label/rc propertyestimator
To parameterize systems with the Amber
tleap tool using a
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 https://github.com/openforcefield/propertyestimator.git 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 setup.py develop
And that’s it!