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RDKit
Open-source cheminformatics and machine learning.
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#include <FileParsers.h>
Public Attributes | |
bool | sanitize = true |
bool | removeHs = true |
Mol2Type | variant = Mol2Type::CORINA |
bool | cleanupSubstructures |
Definition at line 223 of file FileParsers.h.
bool RDKit::v2::FileParsers::Mol2ParserParams::cleanupSubstructures |
toggles recognition and cleanup of common substructures
Definition at line 227 of file FileParsers.h.
bool RDKit::v2::FileParsers::Mol2ParserParams::removeHs = true |
remove Hs after constructing the molecule
Definition at line 225 of file FileParsers.h.
bool RDKit::v2::FileParsers::Mol2ParserParams::sanitize = true |
sanitize the molecule after building it
Definition at line 224 of file FileParsers.h.
Mol2Type RDKit::v2::FileParsers::Mol2ParserParams::variant = Mol2Type::CORINA |
the atom type definitions to use
Definition at line 226 of file FileParsers.h.