Update README.md

README.md

@@ -4,5 +4,31 @@ This package allows for the predicted retention time to be computed from smiles
 
 # Installation
 
-## installation via pip
+1. Clone git repository: https://github.com/e-stan/RT_prediction.git
+
+2. Install RT_prediction package
+
+```
+ > cd <path_to_repo>/RT_prediction/src
+ > pip install .
+```
+
+# Example Usage
+
+1. Compute molecular properties for compounds of interest:
+
+  For an example of how to compute molecular properties see scripts/compute_molecular_properties.R
+  This script predicts molecular properties the compounds in data/example_smiles.csv. This csv file has two columnns. A compound name (or ID) and the smiles string.
+
+2. Train model using valid molecular properties 
+
+  For an example, see scripts/example_usage_train_predict.ipynb. This notebook uses the included pHILIC training
+  data to train the model.
+
+3. Predict retention times.
+
+  The example from (2) also uses the properties computed in (1) to predict the retention times and export to a csv file.
+
+
+