Class MolDistHistVizEncoder
- java.lang.Object
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- com.actelion.research.chem.descriptor.flexophore.MolDistHistVizEncoder
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public class MolDistHistVizEncoder extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static java.lang.String
SEP
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Constructor Summary
Constructors Constructor Description MolDistHistVizEncoder()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static MolDistHistVizEncoder
getInstance()
MolDistHistViz
readEncoded(java.lang.String vizinfo, java.lang.String flexophore)
static java.lang.String
toStringVizInfoEncoded(MolDistHistViz mdhv)
Encodes the structure information, that it can be written to an DWAR file.
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Field Detail
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SEP
public static final java.lang.String SEP
- See Also:
- Constant Field Values
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Method Detail
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readEncoded
public MolDistHistViz readEncoded(java.lang.String vizinfo, java.lang.String flexophore)
- Parameters:
vizinfo
- String with content generated by toStringVizInfoEncoded().flexophore
- the encoded descriptor- Returns:
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toStringVizInfoEncoded
public static java.lang.String toStringVizInfoEncoded(MolDistHistViz mdhv)
Encodes the structure information, that it can be written to an DWAR file. The atom indices from the structure are mapped on the nodes under consideration of the changed indices generated by the Canonizer. H atoms are not covered by the indices generated by the Canonizer. We take simply the old indices and hope the best.- Returns:
- A String with: idcode coordinates [int array]n for each PPNode an int array is written, it contains the indices of the mapping atoms in the idcode.
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getInstance
public static MolDistHistVizEncoder getInstance()
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