@PublicAPI public final class BuildupMcs extends MaxCommonSubstructure
For more information and the public API, see the base class MaxCommonSubstructure
.
DEFAULT_RANDOM_SEED, LOG, queryMol, randomSeed, searchMode, searchOpts, targetMol, timeLimit
Constructor and Description |
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BuildupMcs(McsSearchOptions searchOpts)
Creates a new
BuildupMcs object with the given search options. |
Modifier and Type | Method and Description |
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McsSearchResult |
findMcs(com.chemaxon.search.sss.Matcher matcher)
Performs an approximate calculation of the maximal common edge subgraph of the two input
molecules.
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int |
getTopologyConstraint()
Gets the the maximum difference in topology the mapped part of the molecules can have.
|
void |
setTopologyConstraint(int t)
Sets the the maximum difference in topology the mapped part of the molecules can have.
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calculateSimilarityUpperBound, calculateUpperBound, find, getQuery, getRandomSeed, getSearchMode, getSearchOptions, getTarget, getTimeLimit, hasNextResult, isLicensed, newInstance, newInstance, nextResult, setLicenseEnvironment, setMolecules, setQuery, setRandomSeed, setSearchMode, setTarget, setTimeLimit
public BuildupMcs(McsSearchOptions searchOpts)
BuildupMcs
object with the given search options.searchOpts
- the search optionspublic void setTopologyConstraint(int t)
t
- the topology constraint.public int getTopologyConstraint()
public McsSearchResult findMcs(com.chemaxon.search.sss.Matcher matcher)
findMcs
in class MaxCommonSubstructure
matcher
- the matcher object containing the query and target molecules.