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raimon-fa committed Jul 16, 2021
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Expand Up @@ -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.


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