Package com.actelion.research.chem
Class CanonizerUtil
- java.lang.Object
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- com.actelion.research.chem.CanonizerUtil
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public class CanonizerUtil extends java.lang.Object
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
CanonizerUtil.IDCODE_TYPE
static class
CanonizerUtil.StrongHasher
64 bit hash, derived from numerical recipes Will move this class later to dd_core.
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Constructor Summary
Constructors Constructor Description CanonizerUtil()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static long
getBackboneHash(StereoMolecule m, boolean largestFragmentOnly)
static long
getHash(StereoMolecule m, CanonizerUtil.IDCODE_TYPE type, boolean largestFragmentOnly)
static java.lang.String
getIDCode(StereoMolecule mol, CanonizerUtil.IDCODE_TYPE type, boolean largestFragmentOnly)
Generates an IDCODE for a defined and simplified state of a given molecule.static long
getNoStereoHash(StereoMolecule m, boolean largestFragmentOnly)
static long
getNoStereoTautomerHash(StereoMolecule m, boolean largestFragmentOnly)
static long
getTautomerHash(StereoMolecule m, boolean largestFragmentOnly)
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Method Detail
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getIDCode
public static java.lang.String getIDCode(StereoMolecule mol, CanonizerUtil.IDCODE_TYPE type, boolean largestFragmentOnly)
Generates an IDCODE for a defined and simplified state of a given molecule. Optionally the simplification and idcode generation are done for the largest unconnected fragment rather than considering all molecule fragments. Allowed simplification types are:
- NORMAL (with complete stereo information)
- NOSTEREO (without stereo information)
- TAUTOMER (generic tautomer: tautomer regions marked as [cBondQFSingle | cBondQFDouble] plus atom label encoding count of pi electrons, deuterium and tritium)
- NOSTEREO_TAUTOMER (combines NOSTEREO and TAUTOMER)
- BACKBONE (without stereo information; all bonds are changed to single bonds)- Parameters:
mol
- source molecule to generate the IDCODEtype
- type of IDCODE requestedlargestFragmentOnly
-- Returns:
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getHash
public static long getHash(StereoMolecule m, CanonizerUtil.IDCODE_TYPE type, boolean largestFragmentOnly)
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getNoStereoHash
public static long getNoStereoHash(StereoMolecule m, boolean largestFragmentOnly)
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getTautomerHash
public static long getTautomerHash(StereoMolecule m, boolean largestFragmentOnly)
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getNoStereoTautomerHash
public static long getNoStereoTautomerHash(StereoMolecule m, boolean largestFragmentOnly)
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getBackboneHash
public static long getBackboneHash(StereoMolecule m, boolean largestFragmentOnly)
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