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java.lang.Objectio.reader.RandomAccessMDLReader
public class RandomAccessMDLReader
Nested Class Summary | |
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class |
RandomAccessMDLReader.ParseThread
this thread reads a molecule |
Constructor Summary | |
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RandomAccessMDLReader(java.io.File sdf)
opens a buffered reader on mdl sd file |
Method Summary | |
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java.util.Set<java.lang.String> |
getAllLabelClasses(java.lang.String label)
returns all possible labels for this data set |
java.lang.String |
getLabel(int index,
java.lang.String label)
returns the mdl sd tag for the ith molecule |
java.lang.String |
getMDLMolString(int index)
returns the ith molecule in the random access file as plain mol file (e.g. to display it with Marvin) |
org.openscience.cdk.Molecule |
getMol(int index)
returns the ith molecule in the random access file |
int |
getSize()
returns the number of structures contained in the MDL SD file |
boolean |
isRemoveHydrogens()
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void |
setRemoveHydrogens(boolean removeHydrogens)
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Methods inherited from class java.lang.Object |
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equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public RandomAccessMDLReader(java.io.File sdf) throws java.io.IOException
sdf
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java.io.IOException
Method Detail |
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public java.lang.String getMDLMolString(int index)
index
-
public java.lang.String getLabel(int index, java.lang.String label)
index
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public java.util.Set<java.lang.String> getAllLabelClasses(java.lang.String label)
label
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public org.openscience.cdk.Molecule getMol(int index)
index
- public int getSize()
public boolean isRemoveHydrogens()
public void setRemoveHydrogens(boolean removeHydrogens)
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