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RDKit
Open-source cheminformatics and machine learning.
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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 () |
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MolSupplier () | |
virtual | ~MolSupplier () |
void | init () |
void | reset () |
bool | atEnd () |
ROMol * | next () |
virtual void | close () |
Additional Inherited Members | |
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std::unique_ptr< v2::FileParsers::MolSupplier > | dp_supplier |
lazy file parser for TDT files
Definition at line 329 of file MolSupplier.v1API.h.
Definition at line 342 of file MolSupplier.v1API.h.
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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 355 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.
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inlineexplicit |
Definition at line 365 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.
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inline |
Definition at line 376 of file MolSupplier.v1API.h.
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inline |
returns the text block for a particular item
idx | - which item to return |
Definition at line 401 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplier::getItemText(), and PRECONDITION.
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inline |
Definition at line 405 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplier::length(), and PRECONDITION.
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inline |
Definition at line 387 of file MolSupplier.v1API.h.
References RDKit::v2::FileParsers::TDTMolSupplier::moveTo(), and PRECONDITION.
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inline |
Definition at line 391 of file MolSupplier.v1API.h.
References PRECONDITION.
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inline |
Definition at line 377 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, RDKit::v2::SmilesParse::SmilesParserParams::sanitize, and RDKit::v2::FileParsers::TDTMolSupplier::setData().