FormulaSearch (JChem Base API documentation (c) 1998-2021 ChemAxon Ltd.)

java.lang.Object
- chemaxon.sss.formula.FormulaSearch

```
@PublicAPI
public class FormulaSearch
extends java.lang.Object
```
Chemical formula based search class.
Features:
- case insensitive notation, upper case letters however define a new atom for the formula parser
- no Hill notation is required
- parentheses can be used for: multiplication - (C2H6)3, polymers - (C4H6)n, combinatorical groups - (Br + I + F)4
- interval definition: N-M - at least N, at most M
- multiple components are separated with a period (.), in case of multiple components a coefficient can be set for each component. Coefficient examples: x - any, 2 - two, 2 - 4 - interval between two and four, use 1 / 5 for fractions.
- isotope handling is available using brackets [12C]. Trivial abbreviations are also accepted D = [2H], T = [3H].
Search types:
- Exact search - The result list contains molecular formulas equal to the given search criteria, atoms with differing numbers and other atom types are not allowed to be present.
- Exact subformula search - The result list contains molecular formulas equal to the given search criteria, atoms with differing numbers will not, but other atom types may be present. E.g. query formula C6 H6 O6 matches C6 H6 O6 S but does not match C4 H6 O6
- Subformula search - The result list contains molecular formulas matching at least the given search criteria but higher number of atoms and other atom types may also be present. E.g. query formula C6 H6 O2 matches C6 H12 O6, C6 H6 O2 S but does not match C4 H6 O6 or C2 H6 O N. According to search rules, in subformula search the query formula can match polymer formula as well.
Example code:
```
 FormulaSearch formulaSearch = new FormulaSearch();
 
 String queryFormula;
 ... // obtain chemical formula of the query
 String targetFormula;
 ... // obtain chemical formula of the target
 
 formulaSearch.setSearchType(FormulaSearch.EXACT); // see search types
 formulaSearch.setQuery(queryFormula); // set query formula
 formulaSearch.setTarget(targetFormula); // set target formula
 
 return formulaSearch.isMatching();
 
```
Author:

JChem Base team, Vencel Bors, Zoltan Nagy

Field Summary

Fields
Modifier and Type	Field and Description
`static int`	`EXACT` Constant value specifying the exact search type.
`static int`	`EXACT_SUBFORMULA` Constant value specifying the exact sub formula search type.
`static int`	`NONE` Constant value specifying the none search type.
`static int`	`SUBFORMULA` Constant value specifying the sub formula search type.

Constructor Summary

Constructors
Constructor and Description

FormulaSearch()

Constructors
Constructor and Description
`FormulaSearch()`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method and Description
`java.lang.String`	`getQuery()` Gets the chemical formula query string used for searching
`int`	`getSearchType()` Gets the formula search type.
`java.lang.String`	`getTarget()` Gets the chemical formula of the target used to search in
`boolean`	`isMatching()` Checks if the query formula matches the target formula according to the formula search type.
`static boolean`	`isValidQuery(java.lang.String formula)` Checks the given formula whether it is a valid query formula
`static boolean`	`isValidTarget(java.lang.String formula)` Checks the given formula whether it is a valid target formula
`void`	`setQuery(java.lang.String query)` Sets the chemical formula query string used for searching
`void`	`setSearchType(int value)` Sets the type of the formula search.
`void`	`setTarget(java.lang.String target)` Sets the chemical formula target string used to search in

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - NONE
```
public static final int NONE
```
    Constant value specifying the none search type.
    
    See Also:
    
    Constant Field Values
  - EXACT
```
public static final int EXACT
```
    Constant value specifying the exact search type. The target needs to match the query exactly for all atoms and cannot contain other atoms.
    
    See Also:
    
    Constant Field Values
  - EXACT_SUBFORMULA
```
public static final int EXACT_SUBFORMULA
```
    Constant value specifying the exact sub formula search type. The target needs to match the query exactly for all atoms but can contain unmentioned atoms as well.
    
    See Also:
    
    Constant Field Values
  - SUBFORMULA
```
public static final int SUBFORMULA
```
    Constant value specifying the sub formula search type. The target needs to contain at least the specified number of atoms given in the query.
    
    See Also:
    
    Constant Field Values
- Constructor Detail
  - FormulaSearch
```
public FormulaSearch()
```
- Method Detail
  - setSearchType
```
public void setSearchType(int value)
```
    Sets the type of the formula search.
    
    Parameters:
    
    value - the search type
    
    See Also:
    
    EXACT, EXACT_SUBFORMULA, SUBFORMULA
  - getSearchType
```
public int getSearchType()
```
    Gets the formula search type.
    
    Returns:
    
    the type of the search
    
    See Also:
    
    EXACT, EXACT_SUBFORMULA, SUBFORMULA
  - setQuery
```
public void setQuery(java.lang.String query)
              throws java.lang.IllegalArgumentException
```
    Sets the chemical formula query string used for searching
    
    Parameters:
    
    query - chemical formula of the query
    
    Throws:
    
    java.lang.IllegalArgumentException - if encounters some parsing errors
  - getQuery
```
public java.lang.String getQuery()
```
    Gets the chemical formula query string used for searching
    
    Returns:
    
    the chemical formula string
  - setTarget
```
public void setTarget(java.lang.String target)
               throws java.lang.IllegalArgumentException
```
    Sets the chemical formula target string used to search in
    
    Parameters:
    
    target - chemical formula of the target
    
    Throws:
    
    java.lang.IllegalArgumentException - if encounters some parsing errors
  - getTarget
```
public java.lang.String getTarget()
```
    Gets the chemical formula of the target used to search in
    
    Returns:
    
    the chemical formula string
  - isMatching
```
public boolean isMatching()
```
    Checks if the query formula matches the target formula according to the formula search type.
    
    Returns:
    
    true if query matches the target, false if query or target was not supplied correctly, or no match is possible
    
    See Also:
    
    setQuery(String), setTarget(String), setSearchType(int)
  - isValidQuery
```
public static boolean isValidQuery(java.lang.String formula)
```
    Checks the given formula whether it is a valid query formula
    
    Parameters:
    
    formula - the formula to be checked
    
    Returns:
    
    true if the formula is valid
  - isValidTarget
```
public static boolean isValidTarget(java.lang.String formula)
```
    Checks the given formula whether it is a valid target formula
    
    Parameters:
    
    formula - the formula to be checked
    
    Returns:
    
    true if the formula is valid

Class FormulaSearch

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

NONE

EXACT

EXACT_SUBFORMULA

SUBFORMULA

Constructor Detail

FormulaSearch

Method Detail

setSearchType

getSearchType

setQuery

getQuery

setTarget

getTarget

isMatching

isValidQuery

isValidTarget