config.yaml

# uncomment sections to enable relevant functionality 

# path to dir containing data
data_directory: ./demo

# names of raw data files
raw_data: 
  - IR.Cai
  - DP4
  - ACD

# calculate scc plot
classify_molecules: true

# plot scc plot
plot_classification: true

# value to start y-axis at
y_start: 0.7

# # save name for scc plot
# save_name: IR.Cai_DP4_ACD

# # save dir for scc plot; if save_name and save_dir are not both specified, plot will not save
# save_dir: /Users/benji/Documents/Academic/PhD/Year_1/solid_state_IR/plotting

# probability-like data to normalise
# include methods whose scores form a probability distribution, i.e. sum to 1
# this includes DP4, and any softmaxed method
probability_data:
  - DP4

# methods to combine
# this example combines IR.Cai and ACD
score_combination:
  - - IR.Cai
    - ACD
  
# methods to combine with given weighting
# this example combines IR.Cai and DP4 in a 95:5 ratio
score_combination_weighted:
  - - IR.Cai
    - DP4
    - 0.95