RDKit
Open-source cheminformatics and machine learning.
|
lazy file parser for TDT files More...
#include <MolSupplier.v1API.h>
Public Types | |
using | ContainedType = v2::FileParsers::TDTMolSupplier |
Public Member Functions | |
TDTMolSupplier (const std::string &fileName, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true) | |
TDTMolSupplier (std::istream *inStream, bool takeOwnership=true, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true) | |
TDTMolSupplier () | |
void | setData (const std::string &text, const std::string &nameRecord="", int confId2D=-1, int confId3D=0, bool sanitize=true) |
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 () |
Public Member Functions inherited from RDKit::v1::MolSupplier | |
MolSupplier () | |
virtual | ~MolSupplier () |
void | init () |
void | reset () |
bool | atEnd () |
ROMol * | next () |
virtual void | close () |
Additional Inherited Members | |
Protected Attributes inherited from RDKit::v1::MolSupplier | |
std::unique_ptr< v2::FileParsers::MolSupplier > | dp_supplier |
lazy file parser for TDT files
Definition at line 331 of file MolSupplier.v1API.h.
Definition at line 344 of file MolSupplier.v1API.h.
|
inlineexplicit |
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 it |
Definition at line 357 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.
|
inlineexplicit |
Definition at line 367 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.
|
inline |
Definition at line 378 of file MolSupplier.v1API.h.
returns the text block for a particular item
idx | - which item to return |
Definition at line 404 of file MolSupplier.v1API.h.
References PRECONDITION.
Definition at line 408 of file MolSupplier.v1API.h.
References PRECONDITION.
Definition at line 389 of file MolSupplier.v1API.h.
References PRECONDITION.
Definition at line 393 of file MolSupplier.v1API.h.
References PRECONDITION.
|
inline |
Definition at line 379 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplierParams::confId2D, RDKit::v2::FileParsers::TDTMolSupplierParams::confId3D, RDKit::v2::FileParsers::TDTMolSupplierParams::nameRecord, RDKit::v2::FileParsers::TDTMolSupplierParams::parseParameters, PRECONDITION, and RDKit::v2::SmilesParse::SmilesParserParams::sanitize.