public class TDTMolSupplier extends MolSupplier
swigCMemOwn
Modifier | Constructor and Description |
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TDTMolSupplier() |
protected |
TDTMolSupplier(long cPtr,
boolean cMemoryOwn) |
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TDTMolSupplier(java.lang.String fileName) |
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TDTMolSupplier(java.lang.String fileName,
java.lang.String nameRecord) |
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TDTMolSupplier(java.lang.String fileName,
java.lang.String nameRecord,
int confId2D) |
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TDTMolSupplier(java.lang.String fileName,
java.lang.String nameRecord,
int confId2D,
int confId3D) |
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TDTMolSupplier(java.lang.String fileName,
java.lang.String nameRecord,
int confId2D,
int confId3D,
boolean sanitize) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream,
boolean takeOwnership) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream,
boolean takeOwnership,
java.lang.String nameRecord) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream,
boolean takeOwnership,
java.lang.String nameRecord,
int confId2D) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream,
boolean takeOwnership,
java.lang.String nameRecord,
int confId2D,
int confId3D) |
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TDTMolSupplier(SWIGTYPE_p_std__istream inStream,
boolean takeOwnership,
java.lang.String nameRecord,
int confId2D,
int confId3D,
boolean sanitize) |
Modifier and Type | Method and Description |
---|---|
boolean |
atEnd() |
void |
delete() |
protected void |
finalize() |
protected static long |
getCPtr(TDTMolSupplier obj) |
java.lang.String |
getItemText(long idx) |
void |
init() |
long |
length() |
void |
moveTo(long idx) |
ROMol |
next() |
void |
reset() |
void |
setData(java.lang.String text) |
void |
setData(java.lang.String text,
java.lang.String nameRecord) |
void |
setData(java.lang.String text,
java.lang.String nameRecord,
int confId2D) |
void |
setData(java.lang.String text,
java.lang.String nameRecord,
int confId2D,
int confId3D) |
void |
setData(java.lang.String text,
java.lang.String nameRecord,
int confId2D,
int confId3D,
boolean sanitize) |
getCPtr
protected TDTMolSupplier(long cPtr, boolean cMemoryOwn)
public TDTMolSupplier(java.lang.String fileName, java.lang.String nameRecord, int confId2D, int confId3D, boolean sanitize)
fileName
- - the name of the TDT file
nameRecord - property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D - if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D - if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize - if true sanitize the molecule before returning itpublic TDTMolSupplier(java.lang.String fileName, java.lang.String nameRecord, int confId2D, int confId3D)
fileName
- - the name of the TDT file
nameRecord - property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D - if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D - if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize - if true sanitize the molecule before returning itpublic TDTMolSupplier(java.lang.String fileName, java.lang.String nameRecord, int confId2D)
fileName
- - the name of the TDT file
nameRecord - property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D - if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D - if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize - if true sanitize the molecule before returning itpublic TDTMolSupplier(java.lang.String fileName, java.lang.String nameRecord)
fileName
- - the name of the TDT file
nameRecord - property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D - if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D - if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize - if true sanitize the molecule before returning itpublic TDTMolSupplier(java.lang.String fileName)
fileName
- - the name of the TDT file
nameRecord - property name for the molecule name. If empty (the default), the name defaults to be empty
confId2D - if >=0 and 2D coordinates are provided, the 2D structure (depiction) in the input will be read into the corresponding conformer id.
confId3D - if >=0 and 3D coordinates are provided, the 3D structure (depiction) in the input will be read into the corresponding conformer id.
sanitize - if true sanitize the molecule before returning itpublic TDTMolSupplier(SWIGTYPE_p_std__istream inStream, boolean takeOwnership, java.lang.String nameRecord, int confId2D, int confId3D, boolean sanitize)
public TDTMolSupplier(SWIGTYPE_p_std__istream inStream, boolean takeOwnership, java.lang.String nameRecord, int confId2D, int confId3D)
public TDTMolSupplier(SWIGTYPE_p_std__istream inStream, boolean takeOwnership, java.lang.String nameRecord, int confId2D)
public TDTMolSupplier(SWIGTYPE_p_std__istream inStream, boolean takeOwnership, java.lang.String nameRecord)
public TDTMolSupplier(SWIGTYPE_p_std__istream inStream, boolean takeOwnership)
public TDTMolSupplier(SWIGTYPE_p_std__istream inStream)
public TDTMolSupplier()
protected static long getCPtr(TDTMolSupplier obj)
protected void finalize()
finalize
in class MolSupplier
public void delete()
delete
in class MolSupplier
public void setData(java.lang.String text, java.lang.String nameRecord, int confId2D, int confId3D, boolean sanitize)
public void setData(java.lang.String text, java.lang.String nameRecord, int confId2D, int confId3D)
public void setData(java.lang.String text, java.lang.String nameRecord, int confId2D)
public void setData(java.lang.String text, java.lang.String nameRecord)
public void setData(java.lang.String text)
public void init()
init
in class MolSupplier
public void reset()
reset
in class MolSupplier
public ROMol next()
next
in class MolSupplier
public boolean atEnd()
atEnd
in class MolSupplier
public void moveTo(long idx)
public java.lang.String getItemText(long idx)
idx
- - which item to returnpublic long length()