MCSFast (OpenChemLib 2021.2.0 API)

java.lang.Object
- com.actelion.research.chem.mcs.MCSFast

public class MCSFast
extends java.lang.Object

Field Summary

Fields
Modifier and Type Field Description

static int PAR_CLEAVE_RINGS

static int PAR_KEEP_AROMATIC_RINGS

static int PAR_KEEP_RINGS

Constructor Summary

Constructors
Constructor Description

MCSFast()

MCSFast(int ringStatus)

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`java.util.List<StereoMolecule>`	`getAllCommonSubstructures()`	All molecules which are sub structures of an other molecule in the list are removed.
`StereoMolecule`	`getMCS()`
`double`	`getScore()`
`boolean`	`isConsiderAromaticRings()`
`boolean`	`isConsiderRings()`
`void`	`set(StereoMolecule mol, StereoMolecule frag)`

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

Field Detail
- PAR_CLEAVE_RINGS
```
public static final int PAR_CLEAVE_RINGS
```
  See Also:
  
  Constant Field Values
- PAR_KEEP_RINGS
```
public static final int PAR_KEEP_RINGS
```
  See Also:
  
  Constant Field Values
- PAR_KEEP_AROMATIC_RINGS
```
public static final int PAR_KEEP_AROMATIC_RINGS
```
  See Also:
  
  Constant Field Values

Constructor Detail

MCSFast
```
public MCSFast()
```

MCSFast
```
public MCSFast(int ringStatus)
```

Method Detail

set

public void set(StereoMolecule mol,
                StereoMolecule frag)

getAllCommonSubstructures
```
public java.util.List<StereoMolecule> getAllCommonSubstructures()
```
All molecules which are sub structures of an other molecule in the list are removed.

Returns:

getMCS
```
public StereoMolecule getMCS()
```
Returns:

maximum common substructure at top of list or null of none common MCS was found.

getScore
```
public double getScore()
```

isConsiderAromaticRings

public boolean isConsiderAromaticRings()

isConsiderRings
```
public boolean isConsiderRings()
```