1.1.1.1.2.3. molpher.core.morphing package

1.1.1.1.2.3.1. Subpackages

• 1.1.1.1.2.3.1.1. molpher.core.morphing.operators package
  • 1.1.1.1.2.3.1.1.1. Submodules
  • 1.1.1.1.2.3.1.1.2. molpher.core.morphing.operators.AddAtom module
  • 1.1.1.1.2.3.1.1.3. molpher.core.morphing.operators.AddBond module
  • 1.1.1.1.2.3.1.1.4. molpher.core.morphing.operators.ContractBond module
  • 1.1.1.1.2.3.1.1.5. molpher.core.morphing.operators.InterlayAtom module
  • 1.1.1.1.2.3.1.1.6. molpher.core.morphing.operators.MorphingOperator module
  • 1.1.1.1.2.3.1.1.7. molpher.core.morphing.operators.MutateAtom module
  • 1.1.1.1.2.3.1.1.8. molpher.core.morphing.operators.RemoveAtom module
  • 1.1.1.1.2.3.1.1.9. molpher.core.morphing.operators.RemoveBond module
  • 1.1.1.1.2.3.1.1.10. molpher.core.morphing.operators.RerouteBond module
  • 1.1.1.1.2.3.1.1.11. Module contents

1.1.1.1.2.3.2. Submodules

1.1.1.1.2.3.3. molpher.core.morphing.AtomLibrary module

class molpher.core.morphing.AtomLibrary.AtomLibrary(atoms, atom_probabilities=())

Bases: molpher.swig_wrappers.core.AtomLibrary

Parameters

atoms (an iterable of AtomLibrary instances, another AtomLibrary instance or simply a list of atom symbols.) – A set of atoms that defines the library.

property atom_probabilities

property atoms

getAtoms()

static getDefaultLibrary()

getRandomAtom()

1.1.1.1.2.3.4. molpher.core.morphing.Molpher module

class molpher.core.morphing.Molpher.Molpher(molecule, operators, threads=0, attempts=30, max_iters=None, collectors=())

Bases: molpher.swig_wrappers.core.Molpher

Parameters

molecule (an instance of MolpherMol or its derived class.) – The starting molecule.

getMorphs()

property morphs

next()

1.1.1.1.2.3.5. molpher.core.morphing.MorphCollector module

class molpher.core.morphing.MorphCollector.MorphCollector(function_to_call)

Bases: molpher.swig_wrappers.core.MorphCollector

1.1.1.1.2.3.6. Module contents