OEMCSMolSimScore¶
class OEMCSMolSimScore
This class represents OEMCSMolSimScore
that holds a
similarity value, an index and a fragment core that identifies the molecule in
the OEMCSFragDatabase
index from which the score
is calculated.
Constructors¶
OEMCSMolSimScore()
OEMCSMolSimScore(const OEMCSMolSimScore &ref)
OEMCSMolSimScore(unsigned int i, double s, const std::string &coresmi)
Initializes an OEMCSMolSimScore
from an index i
and a score s
and a core coresmi
, or from another
OEMCSMolSimScore
instance, or with default (null)
values.
GetIdx¶
unsigned int GetIdx() const
Returns the index of the indexed molecule corresponding to the similarity score.
GetMCSCore¶
std::string GetMCSCore() const
Returns the SMILES core relating the query and the indexed molecule corresponding to the similarity score.
GetScore¶
double GetScore() const
Returns the score that relates the query and the indexed molecule.
Set¶
void Set(unsigned int i, double s, const std::string &coresmi)
Initializes an OEMCSMolSimScore
from an index i
and a score s
and a core coresmi
.