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RDKit
Open-source cheminformatics and machine learning.
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#include <MaximumCommonSubgraph.h>
Public Member Functions | |
MaximumCommonSubgraph (const MCSParameters *params) | |
~MaximumCommonSubgraph () | |
MCSResult | find (const std::vector< ROMOL_SPTR > &mols) |
const ROMol & | getQueryMolecule () const |
unsigned | getMaxNumberBonds () const |
unsigned | getMaxNumberAtoms () const |
bool | checkIfMatchAndAppend (Seed &seed) |
Public Attributes | |
ExecStatistics | VerboseStatistics |
Definition at line 32 of file MaximumCommonSubgraph.h.
RDKit::FMCS::MaximumCommonSubgraph::MaximumCommonSubgraph | ( | const MCSParameters * | params | ) |
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inline |
Definition at line 70 of file MaximumCommonSubgraph.h.
References find().
bool RDKit::FMCS::MaximumCommonSubgraph::checkIfMatchAndAppend | ( | Seed & | seed | ) |
Referenced by getMaxNumberAtoms().
MCSResult RDKit::FMCS::MaximumCommonSubgraph::find | ( | const std::vector< ROMOL_SPTR > & | mols | ) |
Referenced by ~MaximumCommonSubgraph().
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inline |
Definition at line 81 of file MaximumCommonSubgraph.h.
References checkIfMatchAndAppend(), and nanoClock().
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inline |
Definition at line 77 of file MaximumCommonSubgraph.h.
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inline |
Definition at line 74 of file MaximumCommonSubgraph.h.
ExecStatistics RDKit::FMCS::MaximumCommonSubgraph::VerboseStatistics |
Definition at line 66 of file MaximumCommonSubgraph.h.