RDCode: RDKit::SmilesMolSupplier Class Reference

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# RDKit::SmilesMolSupplier Class Reference

lazy file parser for Smiles tables More...

`#include <MolSupplier.h>`

Inheritance diagram for RDKit::SmilesMolSupplier:

List of all members.

## Public Member Functions
| SmilesMolSupplier (const std::string &fileName, const std::string &delimiter=" \t", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
| SmilesMolSupplier ()
| ~SmilesMolSupplier ()
void | setData (const std::string &text, const std::string &delimiter=" ", int smilesColumn=0, int nameColumn=1, bool titleLine=true, bool sanitize=true)
void | init ()
void | reset ()
ROMol * | next ()
bool | atEnd ()
void | moveTo (unsigned int idx)
ROMol * | operator[] (unsigned int idx)
std::string | getItemText (unsigned int idx)
| returns the text block for a particular item
unsigned int | length ()

## Detailed Description

lazy file parser for Smiles tables

Definition at line 126 of file MolSupplier.h.

## Constructor & Destructor Documentation

RDKit::SmilesMolSupplier::SmilesMolSupplier | ( | const std::string & | fileName,
|  | const std::string & | delimiter = `" \t"`,
|  | int | smilesColumn = `0`,
|  | int | nameColumn = `1`,
|  | bool | titleLine = `true`,
|  | bool | sanitize = `true` |
| ) |  |  | `[explicit]`

Parameters:

  | fileName | - the name of smiles table file
  | delimiter | - delimiting characters between records on a each line NOTE that this is not a string, the tokenizer looks for the individual characters in delimiter, not the full string itself. So the default delimiter: " \t", means " " or "\t".
  | smilesColumn | - column number for the SMILES string (defaults to the first column)
  | nameColumn | - column number for the molecule name (defaults to the second column) If set to -1 we assume that no name is available for the molecule and the name is defaulted to the smiles string
  | titleLine | - if true, the first line is assumed to list the names of properties in order seperated by 'delimiter'. It is also assume that the 'SMILES' column and the 'name' column are not specified here if false - no title line is assumed and the properties are recorded as the "columnX" where "X" is the cloumn number
  | sanitize | - if true sanitize the molecule before returning it

RDKit::SmilesMolSupplier::SmilesMolSupplier | ( |  | ) |

RDKit::SmilesMolSupplier::~SmilesMolSupplier | ( |  | ) |

## Member Function Documentation

void RDKit::SmilesMolSupplier::setData | ( | const std::string & | text,
|  | const std::string & | delimiter = `" "`,
|  | int | smilesColumn = `0`,
|  | int | nameColumn = `1`,
|  | bool | titleLine = `true`,
|  | bool | sanitize = `true` |
| ) |  |  |

void RDKit::SmilesMolSupplier::init | ( |  | ) | `[virtual]`

Implements RDKit::MolSupplier.

void RDKit::SmilesMolSupplier::reset | ( |  | ) | `[virtual]`

Implements RDKit::MolSupplier.

ROMol* RDKit::SmilesMolSupplier::next | ( |  | ) | `[virtual]`

Implements RDKit::MolSupplier.

bool RDKit::SmilesMolSupplier::atEnd | ( |  | ) | `[virtual]`

Implements RDKit::MolSupplier.

void RDKit::SmilesMolSupplier::moveTo | ( | unsigned int | idx | ) |

ROMol* RDKit::SmilesMolSupplier::operator[] | ( | unsigned int | idx | ) |

std::string RDKit::SmilesMolSupplier::getItemText | ( | unsigned int | idx | ) |

returns the text block for a particular item

Parameters:

  | idx | - which item to return

unsigned int RDKit::SmilesMolSupplier::length | ( |  | ) |

The documentation for this class was generated from the following file:

- MolSupplier.h