Class HoseCodeCreator
- java.lang.Object
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- com.actelion.research.chem.contrib.HoseCodeCreator
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public class HoseCodeCreator extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
FULL_HOSE_CODE
static int
HOSE_CODE_CUT_C_SP3_SP3
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Constructor Summary
Constructors Constructor Description HoseCodeCreator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static java.lang.String[][]
getHoseCodes(StereoMolecule mol, int maxSphereSize, int type)
This descriptor requires proper up/down bonds, because it encodes stereo parities.static java.lang.String[]
getHoseCodesFromDiaID(java.lang.String diastereotopicID, int maxSphereSize, int type)
static void
main(java.lang.String[] args)
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Field Detail
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FULL_HOSE_CODE
public static final int FULL_HOSE_CODE
- See Also:
- Constant Field Values
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HOSE_CODE_CUT_C_SP3_SP3
public static final int HOSE_CODE_CUT_C_SP3_SP3
- See Also:
- Constant Field Values
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Method Detail
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getHoseCodes
public static java.lang.String[][] getHoseCodes(StereoMolecule mol, int maxSphereSize, int type)
This descriptor requires proper up/down bonds, because it encodes stereo parities. If a passed molecule is generated from idcode parsing, make sure that coordinates and up/down/bonds are available, i.e. that the IDCodeParser was instantiated with the respective option.
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getHoseCodesFromDiaID
public static java.lang.String[] getHoseCodesFromDiaID(java.lang.String diastereotopicID, int maxSphereSize, int type)
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main
public static void main(java.lang.String[] args)
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