1.1.1.1.2.2. molpher.core.operations package¶

1.1.1.1.2.2.1. Submodules¶

1.1.1.1.2.2.2. molpher.core.operations.ExtendTreeOper module¶

class molpher.core.operations.ExtendTreeOper.ExtendTreeOper(*args)[source]¶: Bases: molpher.swig_wrappers.core.ExtendTreeOper, molpher.core.operations.TreeOperation.TreeOperation

1.1.1.1.2.2.3. molpher.core.operations.FilterMorphsOper module¶

class molpher.core.operations.FilterMorphsOper.FilterMorphsOper(*args)[source]¶: Bases: molpher.swig_wrappers.core.FilterMorphsOper, molpher.core.operations.TreeOperation.TreeOperation

1.1.1.1.2.2.4. molpher.core.operations.FindLeavesOper module¶

class molpher.core.operations.FindLeavesOper.FindLeavesOper(*args)[source]¶

Bases: molpher.swig_wrappers.core.FindLeavesOper, molpher.core.operations.TreeOperation.TreeOperation

property leaves¶

The last set of leaves fetched from a tree.

Returns: fetched leaves
Return type: tuple of MolpherMol instances

1.1.1.1.2.2.5. molpher.core.operations.GenerateMorphsOper module¶

class molpher.core.operations.GenerateMorphsOper.GenerateMorphsOper(tree=None, collectors=())[source]¶: Bases: molpher.swig_wrappers.core.GenerateMorphsOper, molpher.core.operations.TreeOperation.TreeOperation

1.1.1.1.2.2.6. molpher.core.operations.PruneTreeOper module¶

class molpher.core.operations.PruneTreeOper.PruneTreeOper(*args)[source]¶: Bases: molpher.swig_wrappers.core.PruneTreeOper, molpher.core.operations.TreeOperation.TreeOperation

1.1.1.1.2.2.7. molpher.core.operations.SortMorphsOper module¶

class molpher.core.operations.SortMorphsOper.SortMorphsOper(tree=None, callback=None)[source]¶

Bases: molpher.swig_wrappers.core.SortMorphsOper, molpher.core.operations.TreeOperation.TreeOperation

Parameters

tree (ExplorationTree instance) – a tree to run this operation on (optional)
callback (any callable object with two positional arguments and a single bool return value) – callable to call every time two molecules need to be compared (optional)

This operation sorts the candidates list of an ExplorationTree using a given callback function. If no callback function is specified, candidates are sorted in ascending order according to dist_to_target.

class SortCallback(callback)[source]¶

Bases: molpher.swig_wrappers.core.SortMorphsCallback

Parameters: callback (any callable object with two positional arguments and a single bool return value) – callable to call every time two molecules need to be compared

Customized callback that calls any supplied callable as a callback of SortMorphsOper and injects instances of molpher.core.MolpherMol rather than molpher.swig_wrappers.core.MolpherMol.

1.1.1.1.2.2.8. molpher.core.operations.TraverseOper module¶

class molpher.core.operations.TraverseOper.Callback(callback)[source]¶

Bases: molpher.swig_wrappers.core.TraverseCallback

Parameters: callback (any callable object with one required parameter) – the callable to call every time a molecule is encountered during traversal

Basic callback class used to traverse the tree with an arbitrary callable. It registers a callable and calls it every time a morph is processed. It also prevents possible errors and supplies instances of molpher.core.MolpherMol rather than molpher.swig_wrappers.core.MolpherMol.