container for user parameters used to create a fragment catalog
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#include <FragCatParams.h>
container for user parameters used to create a fragment catalog
Definition at line 24 of file FragCatParams.h.
◆ FragCatParams() [1/4]
RDKit::FragCatParams::FragCatParams |
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inline |
◆ FragCatParams() [2/4]
RDKit::FragCatParams::FragCatParams |
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unsigned int |
lLen, |
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unsigned int |
uLen, |
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const std::string & |
fgroupFile, |
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double |
tol = 1e-08 |
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construct from a function-group file
- Parameters
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lLen | the lower limit on fragment size |
uLen | the upper limit on fragment size |
fgroupFile | the name of the function-group file |
tol | (optional) the eigenvalue tolerance to be used when comparing fragments |
◆ FragCatParams() [3/4]
RDKit::FragCatParams::FragCatParams |
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const FragCatParams & |
other | ) |
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◆ FragCatParams() [4/4]
RDKit::FragCatParams::FragCatParams |
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const std::string & |
pickle | ) |
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construct from a pickle string (serialized representation)
◆ ~FragCatParams()
RDKit::FragCatParams::~FragCatParams |
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override |
◆ getFuncGroup()
const ROMol* RDKit::FragCatParams::getFuncGroup |
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unsigned int |
fid | ) |
const |
returns a pointer to a specific functional group
◆ getFuncGroups()
const MOL_SPTR_VECT& RDKit::FragCatParams::getFuncGroups |
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const |
returns our std::vector of functional groups
◆ getLowerFragLength()
unsigned int RDKit::FragCatParams::getLowerFragLength |
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const |
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inline |
◆ getNumFuncGroups()
unsigned int RDKit::FragCatParams::getNumFuncGroups |
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const |
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inline |
returns our number of functional groups
Definition at line 68 of file FragCatParams.h.
◆ getTolerance()
double RDKit::FragCatParams::getTolerance |
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const |
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inline |
returns our fragment-comparison tolerance
Definition at line 63 of file FragCatParams.h.
◆ getUpperFragLength()
unsigned int RDKit::FragCatParams::getUpperFragLength |
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const |
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inline |
◆ initFromStream()
void RDKit::FragCatParams::initFromStream |
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std::istream & |
ss | ) |
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overridevirtual |
◆ initFromString()
void RDKit::FragCatParams::initFromString |
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const std::string & |
text | ) |
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overridevirtual |
◆ Serialize()
std::string RDKit::FragCatParams::Serialize |
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const |
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overridevirtual |
◆ setLowerFragLength()
void RDKit::FragCatParams::setLowerFragLength |
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unsigned int |
lFrLen | ) |
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inline |
◆ setTolerance()
void RDKit::FragCatParams::setTolerance |
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double |
val | ) |
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inline |
sets our fragment-comparison tolerance
Definition at line 65 of file FragCatParams.h.
◆ setUpperFragLength()
void RDKit::FragCatParams::setUpperFragLength |
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unsigned int |
uFrLen | ) |
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inline |
◆ toStream()
void RDKit::FragCatParams::toStream |
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std::ostream & |
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const |
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overridevirtual |
The documentation for this class was generated from the following file: