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RDKit
Open-source cheminformatics and machine learning.
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Class for performing structure validation and cleanup. More...
#include <StructChecker.h>
Public Types | |
enum | StructureFlags { NO_CHANGE = 0, BAD_MOLECULE = 0x0001, ALIAS_CONVERSION_FAILED = 0x0002, STEREO_ERROR = 0x0004, STEREO_FORCED_BAD = 0x0008, ATOM_CLASH = 0x0010, ATOM_CHECK_FAILED = 0x0020, SIZE_CHECK_FAILED = 0x0040, TRANSFORMED = 0x0100, FRAGMENTS_FOUND = 0x0200, EITHER_WARNING = 0x0400, DUBIOUS_STEREO_REMOVED = 0x0800, RECHARGED = 0x1000, STEREO_TRANSFORMED = 0x2000, TEMPLATE_TRANSFORMED = 0x4000, TAUTOMER_TRANSFORMED = 0x8000, BAD_SET, TRANSFORMED_SET } |
typedef enum RDKit::StructureCheck::StructChecker::StructureFlags | StructureFlags |
Public Member Functions | |
StructChecker () | |
StructChecker (const StructCheckerOptions &options) | |
const StructCheckerOptions & | GetOptions () const |
void | SetOptions (const StructCheckerOptions &options) |
unsigned | checkMolStructure (RWMol &mol) const |
Static Public Member Functions | |
static std::string | StructureFlagsToString (unsigned flags) |
static unsigned | StringToStructureFlags (const std::string &str) |
Class for performing structure validation and cleanup.
NOTE: This class should be considered beta. The API may change in future releases.
Examples of Usage
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Definition at line 244 of file StructChecker.h.
typedef enum RDKit::StructureCheck::StructChecker::StructureFlags RDKit::StructureCheck::StructChecker::StructureFlags |
Definition at line 246 of file StructChecker.h.
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Definition at line 278 of file StructChecker.h.
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Definition at line 279 of file StructChecker.h.
unsigned RDKit::StructureCheck::StructChecker::checkMolStructure | ( | RWMol & | mol | ) | const |
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Definition at line 282 of file StructChecker.h.
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Definition at line 283 of file StructChecker.h.
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