config.yaml

# see AIMSim-demo.ipynb for a comprehensive list of all possible configuration options
is_verbose: True
molecule_database: 'tests\small.smi'
molecule_database_source_type: text
similarity_measure: 'tanimoto'
# currently implements: 'rdkit topological' / 'morgan_fingerprint' (DEFAULT)
fingerprint_type: 'topological_fingerprint'

# The task field decides what you want to do
# Each task field contains a sub-task field which further modifies the task.
# The task fields are arranged as:
  # tasks:
     # task 1:
        # sub-tasks of task 1
# The lines beginning with '#!' can be directly uncommented to implement them.

tasks:
  get_extended_similarity_indices:
  visualize_dataset:
      heatmap_plot_settings:
          plot_color: 'green' # Set a color recognized by matplotlib.
                             # Default is 'red'.
          plot_title: 'Entire Dataset'  # Set a title for plot if needed.