Package uk.ac.cam.ch.wwmm.opsin
Class InchiPruner
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- uk.ac.cam.ch.wwmm.opsin.InchiPruner
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public class InchiPruner extends java.lang.Object
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Constructor Summary
Constructors Constructor Description InchiPruner()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static java.lang.String
mainAndChargeLayers(java.lang.String inchi)
Return a modified version of the given InChI where the: stereochemistry, fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removedstatic java.lang.String
mainChargeAndStereochemistryLayers(java.lang.String inchi)
Return a modified version of the given InChI where the: fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed
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Method Detail
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mainAndChargeLayers
public static java.lang.String mainAndChargeLayers(java.lang.String inchi)
Return a modified version of the given InChI where the: stereochemistry, fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed- Parameters:
inchi
-- Returns:
- InChI just containing the c,h,q,p,i layers
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mainChargeAndStereochemistryLayers
public static java.lang.String mainChargeAndStereochemistryLayers(java.lang.String inchi)
Return a modified version of the given InChI where the: fixed hydrogen and reconnected layers have been removed The S indicating standard InChI is also removed- Parameters:
inchi
-- Returns:
- InChI just containing the c,h,q,p,b,t,m,s,i layers
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