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Common Analyses

Important

This page provides a concise list of available features, grouped by function. Detailed descriptions of each property can be found in the API section.

Tip

If you're searching for analyses such as clustering, similarity, or chemspace mapping, you'll find them in the "many molecule" analyses section. This page is dedicated to single-molecule analysis.

Overview

Most analyses are implemented as Python methods, accepting a range of input arguments and formats.

For instance, you can call a method like this:

query = "[CX2]#[CX2]"
is_alkyne = molecule.is_smarts_match(query)

It's recommended to review the documentation for each method before using it. This page serves as a quick reference to help you identify available methods.

Danger

The methods are not yet grouped, so they are listed in no particular order for the time being.

  • get_r_groups
  • get_fragments
  • is_smarts_match
  • num_smarts_match
  • num_substructure_matches
  • get_num_atoms_of_atomic_number
  • get_num_atoms_of_atomic_symbols
  • get_stereocenters