Class DiastereotopicAtomID
- java.lang.Object
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- com.actelion.research.chem.contrib.DiastereotopicAtomID
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public class DiastereotopicAtomID extends java.lang.Object
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Constructor Summary
Constructors Constructor Description DiastereotopicAtomID()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static void
addMissingChirality(StereoMolecule molecule)
static void
addMissingChirality(StereoMolecule molecule, int esrType)
The problem is that sometimes we need to add chiral bond that was not planned because it is the same group This is the case for example for the valine where the 2 C of the methyl groups are diastereotopicstatic java.lang.String[]
getAtomIds(StereoMolecule molecule)
static void
markDiastereotopicAtoms(StereoMolecule molecule)
In order to debug we could number the group of diastereotopic atomsstatic java.lang.String
test(StereoMolecule molecule)
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Method Detail
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getAtomIds
public static java.lang.String[] getAtomIds(StereoMolecule molecule)
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addMissingChirality
public static void addMissingChirality(StereoMolecule molecule, int esrType)
The problem is that sometimes we need to add chiral bond that was not planned because it is the same group This is the case for example for the valine where the 2 C of the methyl groups are diastereotopic- Parameters:
molecule
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addMissingChirality
public static void addMissingChirality(StereoMolecule molecule)
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test
public static java.lang.String test(StereoMolecule molecule)
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markDiastereotopicAtoms
public static void markDiastereotopicAtoms(StereoMolecule molecule)
In order to debug we could number the group of diastereotopic atoms- Parameters:
molecule
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