Package chemaxon.sss.screen
Class StrucFPConfig
- java.lang.Object
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- chemaxon.sss.screen.StrucFPConfig
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@PublicAPI public final class StrucFPConfig extends Object
Utility class for assembling and parsing structural FP configurations.- Since:
- JChem 3.1
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Constructor Summary
Constructors Constructor Description StrucFPConfig()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description String
getConfig()
Creates a configuration string according to the internal values.List<Molecule>
getMolecules()
Gets the Molecule objects for the keysList<String>
getMolStrings()
Gets the original strings for the keysint
getNumberOfIntegersNeeded()
Indicates the number of 32 bit units needed to store the fingerprint.int
getNumberOfKeys()
Indicates the number of structural keys.boolean
getSmartsMode()
Indicates if molecule strings should be interpreted as SMARTS.void
parseConfig(String config)
Parses a text configuration, and sets internal values accordingly.void
readMolecules(InputStream input, boolean smartsMode)
Read the structures from a stream.void
setMolStrings(List<String> strings, boolean smartsMode)
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Method Detail
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getMolecules
public List<Molecule> getMolecules()
Gets the Molecule objects for the keys- Returns:
- an ArrayList containing Molecule objects
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getMolStrings
public List<String> getMolStrings()
Gets the original strings for the keys- Returns:
- an ArrayList containing String objects
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getSmartsMode
public boolean getSmartsMode()
Indicates if molecule strings should be interpreted as SMARTS.- Returns:
true
, if strings should be interpreted as SMARTS.
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parseConfig
public void parseConfig(String config) throws MolFormatException
Parses a text configuration, and sets internal values accordingly.- Parameters:
config
- the configuration- Throws:
MolFormatException
- if the importer encounters a problem
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getConfig
public String getConfig()
Creates a configuration string according to the internal values.- Returns:
- the configuration string.
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setMolStrings
public void setMolStrings(List<String> strings, boolean smartsMode) throws MolFormatException
- Throws:
MolFormatException
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readMolecules
public void readMolecules(InputStream input, boolean smartsMode) throws IOException
Read the structures from a stream.- Parameters:
input
- the input streamsmartsMode
- indicates if the molecule strings should be interpreted as SMARTS.- Throws:
IOException
- if the inputstream encounters a problem
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getNumberOfKeys
public int getNumberOfKeys()
Indicates the number of structural keys.- Returns:
- the number of structural keys
- Since:
- JChem 5.0
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getNumberOfIntegersNeeded
public int getNumberOfIntegersNeeded()
Indicates the number of 32 bit units needed to store the fingerprint.- Returns:
- the number of ints needed to accomodate all keys.
- Since:
- JChem 5.0
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