Molecule correction graph storage.
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#include <GS_MolCheck.hh>
A graph storage that checks each reported molecule graph to consistency
and does needed corrections.
Applied corrections are e.g.
- aromaticity perception and relabeling
The corrected molecule is than reported to the given successive graph
storage.
- Author
- Martin Mann (c) 2011 http://www.bioinf.uni-freiburg.de/~mmann/
Definition at line 30 of file GS_MolCheck.hh.
a component graph definition if more than one connected component present is present and it is needed to split the graph to report into its components
Definition at line 128 of file GS_chem.hh.
the container type used to represent the connected component id for each node
Definition at line 32 of file GS_chem.hh.
| ggl::chem::GS_MolCheck::GS_MolCheck |
( |
GS_chem & |
gs, |
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const AromaticityPerception & |
aromaticityPerception, |
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const bool |
ignoreExceptions = true |
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) |
| |
Construction.
- Parameters
-
| gs | the graph storage to report the checked and relabeled molecules to |
| aromaticityPerception | the aromaticity perception instance to be used to perform the aromaticity relabeling; |
| ignoreExceptions | if true: exceptions raised during molecule check are ignored; otherwise the exception is forwarded |
| ggl::chem::GS_MolCheck::GS_MolCheck |
( |
const GS_MolCheck & |
toCopy | ) |
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Copy construction
- Parameters
-
| toCopy | the instance to make this object a copy of |
| virtual ggl::chem::GS_MolCheck::~GS_MolCheck |
( |
| ) |
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virtual |
| virtual void ggl::chem::GS_chem::add |
( |
const Molecule & |
graph | ) |
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virtualinherited |
The reported graphs is split into its individual independent components. Each component is forwarded to addMolecule to be implemented by any sub class.
- Parameters
-
| graph | the graph object to add that encodes one or more molecules |
Implements ggl::Graph_Storage.
| virtual void ggl::chem::GS_MolCheck::addMolecule |
( |
const Molecule & |
mol | ) |
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|
virtual |
Checks a given molecule graph for inconsistent labeling and corrects it accordingly. The corrected molecule is than forwarded to the successive graph storage.
Note: errors during the aromaticity rewrites etc. will also result in the disposal of the molecule without further notification!
- Parameters
-
| mol | the molecule graph object to check and add. |
- Exceptions
-
| std::runtime_error | in case the molecule correction fails and ignoreExceptions is set to false; otherwise no exception is thrown |
Implements ggl::chem::GS_chem.
Assignment operator
- Parameters
-
| toCopy | the instance to make this object a copy of |
- Returns
- the altered object *this
aromaticity perception handler to relabel aromatic and non-aromatic rings
Definition at line 39 of file GS_MolCheck.hh.
| bool ggl::chem::GS_MolCheck::ignoreExceptions |
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protected |
| GS_chem* ggl::chem::GS_MolCheck::nextGS |
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protected |
The documentation for this class was generated from the following file:
