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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Chem.FragmentGenerator preconfigured with the 16 BRICS bond-cleavage rules and the associated exclude patterns for combinatorial fragmentation of organic molecules. More...
Inheritance diagram for CDPL.Chem.BRICSFragmentGenerator:Public Member Functions | |
| None | __init__ () |
Constructs the BRICSFragmentGenerator instance with the full BRICS rule and exclude-pattern set registered. | |
| None | __init__ (BRICSFragmentGenerator gen) |
Initializes a copy of the BRICSFragmentGenerator instance gen. More... | |
| BRICSFragmentGenerator | assign (BRICSFragmentGenerator gen) |
Replaces the current state of self with a copy of the state of the BRICSFragmentGenerator instance gen. More... | |
| Public Member Functions inherited from CDPL.Chem.FragmentGenerator | |
| None | __init__ (FragmentGenerator gen) |
Constructs a copy of the FragmentGenerator instance gen. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| FragmentGenerator | assign (FragmentGenerator gen) |
| Replaces the state of this generator by a copy of the state of gen. More... | |
| None | addFragmentationRule (MolecularGraph match_ptn, int rule_id) |
| Registers a new fragmentation rule by its bond substructure match pattern and rule ID. More... | |
| None | addFragmentationRule (FragmentationRule rule) |
| Appends a copy of the pre-built fragmentation rule rule. More... | |
| None | removeFragmentationRule (int idx) |
| Removes the fragmentation rule at index idx. More... | |
| FragmentationRule | getFragmentationRule (int idx) |
| Returns the fragmentation rule at index idx. More... | |
| None | clearFragmentationRules () |
| Removes all registered fragmentation rules. | |
| int | getNumFragmentationRules () |
| Returns the number of registered fragmentation rules. More... | |
| None | addExcludePattern (MolecularGraph match_ptn, int rule_id) |
| Registers a rule-specific exclude pattern. More... | |
| None | addExcludePattern (ExcludePattern excl_ptn) |
| Appends a copy of the pre-built exclude pattern excl_ptn. More... | |
| None | removeExcludePattern (int idx) |
| Removes the exclude pattern at index idx. More... | |
| ExcludePattern | getExcludePattern (int idx) |
| Returns the exclude pattern at index idx. More... | |
| None | clearExcludePatterns () |
| Removes all registered exclude patterns. | |
| int | getNumExcludePatterns () |
| Returns the number of registered exclude patterns. More... | |
| None | setFragmentFilterFunction (BoolConstMolecularGraphFunctor func) |
Sets the predicate used to filter the generated fragments (fragments for which the predicate returns False are discarded). More... | |
| BoolConstMolecularGraphFunctor | getFragmentFilterFunction () |
| Returns the predicate used to filter the generated fragments. More... | |
| None | generate (MolecularGraph molgraph, FragmentList frag_list, bool append=False) |
| Performs the fragmentation of molgraph and appends the resulting fragments to frag_list. More... | |
| FragmentLink | getFragmentLink (int idx) |
| Returns the fragment link at index idx. More... | |
| int | getNumFragmentLinks () |
| Returns the number of fragment links produced by the most recent generate() call. More... | |
| None | includeSplitBonds (bool include) |
| Specifies whether the split (cleaved) bonds shall be retained in the output fragments. More... | |
Additional Inherited Members | |
| Properties inherited from CDPL.Chem.FragmentGenerator | |
| objectID = property(getObjectID) | |
| fragmentFilterFunction = property(getFragmentFilterFunction, setFragmentFilterFunction) | |
| incSplitBonds = property(splitBondsIncluded, includeSplitBonds) | |
| numFragmentationRules = property(getNumFragmentationRules) | |
| numExcludePatterns = property(getNumExcludePatterns) | |
| numFragmentLinks = property(getNumFragmentLinks) | |
Chem.FragmentGenerator preconfigured with the 16 BRICS bond-cleavage rules and the associated exclude patterns for combinatorial fragmentation of organic molecules.
The rule and exclude-pattern set follows the original Breaking of Retrosynthetically Interesting Chemical Substructures publication. Each rule has the corresponding Chem.BRICSRuleID value.
| None CDPL.Chem.BRICSFragmentGenerator.__init__ | ( | BRICSFragmentGenerator | gen | ) |
Initializes a copy of the BRICSFragmentGenerator instance gen.
| gen | The BRICSFragmentGenerator instance to copy. |
| BRICSFragmentGenerator CDPL.Chem.BRICSFragmentGenerator.assign | ( | BRICSFragmentGenerator | gen | ) |
Replaces the current state of self with a copy of the state of the BRICSFragmentGenerator instance gen.
| gen | The BRICSFragmentGenerator instance to copy. |
1.9.1