diff --git a/README.md b/README.md index d267085..fef2c10 100644 --- a/README.md +++ b/README.md @@ -21,13 +21,17 @@ The script 3.5-FPS_filter_ref_envs.py selects filters the environments from the 4- Generate the euclidean distances between the atoms in the training data and the reference atoms Script 4-gen_diffs.py generates the distances for a specific atom type. Execute as: + python 4-gen_diffs.py atomtype + where atomtype should be the chemical symbols of the atom (e.g. C for carbon) 5- Generate the kernel projection of the training molecules to the reference atoms Script 5-gen_projections.py generates the projections for a specific atom type. Execute as: + python 5-gen_projections.py atomtype sigma + where atomtype should be the chemical symbols of the atom (e.g. C for carbon), and sigma is the value of the sigma hyperparameter in the gaussian kernel.