1.1. molpher package

The main Python package. All features of the library are located here.

1.1.1. Subpackages

• 1.1.1.1. molpher.core package
  • 1.1.1.1.1. Modules
    • 1.1.1.1.1.1. molpher.core.ExplorationData module
    • 1.1.1.1.1.2. molpher.core.ExplorationTree module
    • 1.1.1.1.1.3. molpher.core.MolpherMol module
    • 1.1.1.1.1.4. molpher.core.MolpherAtom module
    • 1.1.1.1.1.5. molpher.core.morphing module
    • 1.1.1.1.1.6. molpher.core.selectors module
    • 1.1.1.1.1.7. molpher.core.operations module
  • 1.1.1.1.2. Subpackages
    • 1.1.1.1.2.1. molpher.core.tests package
    • 1.1.1.1.2.2. molpher.core.operations package
    • 1.1.1.1.2.3. molpher.core.morphing package
  • 1.1.1.1.3. Module contents
    • 1.1.1.1.3.1. MolpherMol
    • 1.1.1.1.3.2. ExplorationTree
    • 1.1.1.1.3.3. ExplorationData
• 1.1.1.2. molpher.algorithms package
  • 1.1.1.2.1. Subpackages
    • 1.1.1.2.1.1. molpher.algorithms.antidecoys package
    • 1.1.1.2.1.2. molpher.algorithms.bidirectional package
    • 1.1.1.2.1.3. molpher.algorithms.classic package
  • 1.1.1.2.2. Submodules
  • 1.1.1.2.3. molpher.algorithms.functions module
  • 1.1.1.2.4. molpher.algorithms.operations module
  • 1.1.1.2.5. molpher.algorithms.settings module
  • 1.1.1.2.6. Module contents
• 1.1.1.3. molpher.swig_wrappers package
  • 1.1.1.3.1. Modules
    • 1.1.1.3.1.1. molpher.swig_wrappers.core module
  • 1.1.1.3.2. Module contents
• 1.1.1.4. molpher.examples package
  • 1.1.1.4.1. Modules
    • 1.1.1.4.1.1. molpher.examples.basics module
    • 1.1.1.4.1.2. molpher.examples.basics_alg module
    • 1.1.1.4.1.3. molpher.examples.bidirectional module
    • 1.1.1.4.1.4. molpher.examples.classic module

1.1.2. Module contents

When this module is imported, some actions are automatically performed (see below).

molpher.wrappers

A reference to the molpher.swig_wrappers.core module. All proxy classes generated by SWIG are available under this shortcut.

molpher.load_SAScore(path)

Loads the data file used for the computation of the syntetic feasibility scores. This is performed automatically when the molpher package is imported. Use it only if you want to use a data file different from the dafault one.

Parameters:path (str) – path to the SAScore.dat file Returns:None