Package chemaxon.sss.screen

Class StrucFPConfig

java.lang.Object
chemaxon.sss.screen.StrucFPConfig
@PublicApi public final class StrucFPConfig extends Object
Utility class for assembling and parsing structural FP configurations.
Since:
JChem 3.1

  • Constructor Details

    • StrucFPConfig

      public StrucFPConfig()

  • Method Details

    • getMolecules

      public List<Molecule> getMolecules()
      Gets the Molecule objects for the keys
      Returns:
      an ArrayList containing Molecule objects

    • getMolStrings

      public List<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(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 String getConfig()
      Creates a configuration string according to the internal values.
      Returns:
      the configuration string.

    • setMolStrings

      public void setMolStrings(List<String> strings, boolean smartsMode) throws MolFormatException
      Throws:
      MolFormatException

    • readMolecules

      public void readMolecules(InputStream input, boolean smartsMode) throws IOException
      Read the structures from a stream.
      Parameters:
      input - the input stream
      smartsMode - indicates if the molecule strings should be interpreted as SMARTS.
      Throws:
      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