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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | HashSet |
Typedefs | |
typedef std::uint32_t | HashCodeType |
Enumerations | |
enum | CodeFlags { CF_NO_LABELS = 0x0000, CF_ELEMENT = 0x0001, CF_CHARGE = 0x0002, CF_VALENCE = 0x0004, CF_ISOTOPE = 0x0008, CF_ATOM_CHIRALITY = 0x0010, CF_ATOM_AROMATIC = 0x0020, CF_ATOM_ALL = 0x00FF, CF_BOND_ORDER, CF_BOND_AROMATIZATION = 0x0200, CF_BOND_TYPE_EXACT, CF_BOND_CHIRALITY, CF_BOND_IN_RING = 0x0800, CF_BOND_ALL = 0xFF00, CF_ALL = 0xFFFF } |
Functions | |
RDKIT_MOLHASH_EXPORT HashCodeType | generateMoleculeHashCode (const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0, const std::vector< std::uint32_t > *atomCodes=0, const std::vector< std::uint32_t > *bondCodes=0) |
RDKIT_MOLHASH_EXPORT void | fillAtomBondCodes (const ROMol &mol, boost::uint64_t flags, std::vector< std::uint32_t > *atomCodes, std::vector< std::uint32_t > *bondCodes) |
RDKIT_MOLHASH_EXPORT void | generateMoleculeHashSet (const ROMol &mol, HashSet &res, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0) |
RDKIT_MOLHASH_EXPORT std::string | generateMoleculeHashSet (const ROMol &mol, const std::vector< unsigned > *atomsToUse=0, const std::vector< unsigned > *bondsToUse=0) |
RDKIT_MOLHASH_EXPORT std::string | encode (const void *bin, size_t size) |
RDKIT_MOLHASH_EXPORT std::string | MolHash (RWMol *mol, enum HashFunction func) |
RDKIT_MOLHASH_EXPORT void | Strip (RWMol *mol, unsigned int striptype) |
RDKIT_MOLHASH_EXPORT void | SplitMolecule (RWMol *mol, std::vector< RWMol * > &molv) |
typedef std::uint32_t RDKit::MolHash::HashCodeType |
RDKIT_MOLHASH_EXPORT std::string RDKit::MolHash::encode | ( | const void * | bin, |
size_t | size | ||
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RDKIT_MOLHASH_EXPORT void RDKit::MolHash::fillAtomBondCodes | ( | const ROMol & | mol, |
boost::uint64_t | flags, | ||
std::vector< std::uint32_t > * | atomCodes, | ||
std::vector< std::uint32_t > * | bondCodes | ||
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RDKIT_MOLHASH_EXPORT HashCodeType RDKit::MolHash::generateMoleculeHashCode | ( | const ROMol & | mol, |
const std::vector< unsigned > * | atomsToUse = 0 , |
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const std::vector< unsigned > * | bondsToUse = 0 , |
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const std::vector< std::uint32_t > * | atomCodes = 0 , |
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const std::vector< std::uint32_t > * | bondCodes = 0 |
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RDKIT_MOLHASH_EXPORT std::string RDKit::MolHash::generateMoleculeHashSet | ( | const ROMol & | mol, |
const std::vector< unsigned > * | atomsToUse = 0 , |
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const std::vector< unsigned > * | bondsToUse = 0 |
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RDKIT_MOLHASH_EXPORT void RDKit::MolHash::generateMoleculeHashSet | ( | const ROMol & | mol, |
HashSet & | res, | ||
const std::vector< unsigned > * | atomsToUse = 0 , |
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const std::vector< unsigned > * | bondsToUse = 0 |
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RDKIT_MOLHASH_EXPORT std::string RDKit::MolHash::MolHash | ( | RWMol * | mol, |
enum HashFunction | func | ||
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RDKIT_MOLHASH_EXPORT void RDKit::MolHash::SplitMolecule | ( | RWMol * | mol, |
std::vector< RWMol * > & | molv | ||
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RDKIT_MOLHASH_EXPORT void RDKit::MolHash::Strip | ( | RWMol * | mol, |
unsigned int | striptype | ||
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