chemaxon.sss.screen

Class StrucFPConfig

java.lang.Object

chemaxon.sss.screen.StrucFPConfig

@PublicAPI
public final class StrucFPConfig
extends java.lang.Object

Utility class for assembling and parsing structural FP configurations.

Since:

JChem 3.1

Author:

Szilard Dorant

Constructor Summary

Constructors

Constructor and Description
StrucFPConfig()

Method Summary

Modifier and Type	Method and Description
java.lang.String	getConfig() Creates a configuration string according to the internal values.
java.util.List<Molecule>	getMolecules() Gets the Molecule objects for the keys
java.util.List<java.lang.String>	getMolStrings() Gets the original strings for the keys
int	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(java.lang.String config) Parses a text configuration, and sets internal values accordingly.
void	readMolecules(java.io.InputStream input, boolean smartsMode) Read the structures from a stream.
void	setMolStrings(java.util.List<java.lang.String> strings, boolean smartsMode)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

StrucFPConfig

public StrucFPConfig()

Method Detail

getMolecules

public java.util.List<Molecule> getMolecules()

Gets the Molecule objects for the keys

Returns:

an ArrayList containing Molecule objects

getMolStrings

public java.util.List<java.lang.String> getMolStrings()

Gets the original strings for the keys

Returns:

an ArrayList containing String objects

getSmartsMode

public boolean getSmartsMode()

Indicates if molecule strings should be interpreted as SMARTS.

Returns:

true, if strings should be interpreted as SMARTS.

parseConfig

public void parseConfig(java.lang.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

getConfig

public java.lang.String getConfig()

Creates a configuration string according to the internal values.

Returns:

the configuration string.

setMolStrings

public void setMolStrings(java.util.List<java.lang.String> strings,
                          boolean smartsMode)
                   throws MolFormatException

Throws:

MolFormatException

readMolecules

public void readMolecules(java.io.InputStream input,
                          boolean smartsMode)
                   throws java.io.IOException

Read the structures from a stream.

Parameters:

input - the input stream

smartsMode - indicates if the molecule strings should be interpreted as SMARTS.

Throws:

java.io.IOException - if the inputstream encounters a problem

getNumberOfKeys

public int getNumberOfKeys()

Indicates the number of structural keys.

Returns:

the number of structural keys

Since:

JChem 5.0

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