 |
Chemical Data Processing Library Python API - Version 1.4.0
|
|
Chemical Data Processing Library Python API - Version 1.4.0
|
N-point pharmacophore fingerprint generator that uses topological feature distances. More...
Inheritance diagram for CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator:Classes | |
| class | FeatureDistanceType |
| Specifies how the topological distance between two features is derived from the topological distances between their underlying atoms. More... | |
Public Member Functions | |
| None | __init__ () |
Constructs the NPoint2DPharmacophoreFingerprintGenerator instance. | |
| None | __init__ (Chem.MolecularGraph molgraph, Util.BitSet fp) |
Constructs the NPoint2DPharmacophoreFingerprintGenerator instance and generates the fingerprint of molgraph. More... | |
| None | __init__ (NPoint2DPharmacophoreFingerprintGenerator gen) |
| Copy constructor. | |
| NPoint2DPharmacophoreFingerprintGenerator | assign (NPoint2DPharmacophoreFingerprintGenerator gen) |
Replaces the current state of self with a copy of the state of the NPoint2DPharmacophoreFingerprintGenerator instance gen. More... | |
| None | setFeatureDistanceType (FeatureDistanceType dist_type) |
| Sets the type of feature-pair topological distance to use. More... | |
| FeatureDistanceType | getFeatureDistanceType () |
| Returns the currently configured feature distance type. More... | |
| None | generate (Chem.MolecularGraph molgraph, Util.BitSet fp) |
| Generates the fingerprint of the molecular graph molgraph. More... | |
| Public Member Functions inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| NPointPharmacophoreFingerprintGenerator | assign (NPointPharmacophoreFingerprintGenerator gen) |
Replaces the current state of self with a copy of the state of the NPointPharmacophoreFingerprintGenerator instance gen. More... | |
| None | setMinFeatureTupleSize (int min_size) |
| Sets the minimum size of generated feature tuples. More... | |
| int | getMinFeatureTupleSize () |
| Returns the currently configured minimum feature tuple size. More... | |
| None | setMaxFeatureTupleSize (int max_size) |
| Sets the maximum size of generated feature tuples. More... | |
| int | getMaxFeatureTupleSize () |
| Returns the currently configured maximum feature tuple size. More... | |
| None | setBinSize (float bin_size) |
| Sets the size of the bins used to discretize feature-pair distances. More... | |
| float | getBinSize () |
| Returns the currently configured distance bin size. More... | |
| None | setFeatureFilterFunction (Pharm.BoolFeatureFunctor func) |
| Specifies a predicate that selects which features participate in the fingerprint. More... | |
| Pharm.BoolFeatureFunctor | getFeatureFilterFunction () |
| Returns the currently configured feature filter function. More... | |
| Pharm.PharmacophoreGenerator | getPharmacophoreGenerator () |
| Returns the internal pharmacophore generator used for the input molecular graph. More... | |
Static Public Attributes | |
| float | DEF_BIN_SIZE = 2.0 |
| Default distance bin size. More... | |
| DEF_FEATURE_DISTANCE_TYPE = | |
| Default feature distance type. | |
| Static Public Attributes inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator | |
| int | DEF_MIN_FEATURE_TUPLE_SIZE = 1 |
| Default minimum size of generated feature tuples. | |
| int | DEF_MAX_FEATURE_TUPLE_SIZE = 3 |
| Default maximum size of generated feature tuples. | |
Properties | |
| featureDistanceType = property(getFeatureDistanceType, setFeatureDistanceType) | |
| Properties inherited from CDPL.Descr.NPointPharmacophoreFingerprintGenerator | |
| objectID = property(getObjectID) | |
| minFeatureTupleSize = property(getMinFeatureTupleSize, setMinFeatureTupleSize) | |
| maxFeatureTupleSize = property(getMaxFeatureTupleSize, setMaxFeatureTupleSize) | |
| binSize = property(getBinSize, setBinSize) | |
| featureFilterFunction = property(getFeatureFilterFunction, setFeatureFilterFunction) | |
| pharmGenerator = property(getPharmacophoreGenerator) | |
N-point pharmacophore fingerprint generator that uses topological feature distances.
The fingerprint encodes the binned topological distances between all pairs of features in tuples generated from a molecular graph. The choice of how feature-pair topological distance is computed (min, max or average over the topological distances between the underlying atoms) is configurable via FeatureDistanceType.
| None CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator.__init__ | ( | Chem.MolecularGraph | molgraph, |
| Util.BitSet | fp | ||
| ) |
Constructs the NPoint2DPharmacophoreFingerprintGenerator instance and generates the fingerprint of molgraph.
| molgraph | The molecular graph. |
| fp | The output bitset. |
| NPoint2DPharmacophoreFingerprintGenerator CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator.assign | ( | NPoint2DPharmacophoreFingerprintGenerator | gen | ) |
Replaces the current state of self with a copy of the state of the NPoint2DPharmacophoreFingerprintGenerator instance gen.
| gen | The NPoint2DPharmacophoreFingerprintGenerator instance to copy. |
| None CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator.setFeatureDistanceType | ( | FeatureDistanceType | dist_type | ) |
Sets the type of feature-pair topological distance to use.
| dist_type | The feature distance type. |
| FeatureDistanceType CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator.getFeatureDistanceType | ( | ) |
Returns the currently configured feature distance type.
| None CDPL.Descr.NPoint2DPharmacophoreFingerprintGenerator.generate | ( | Chem.MolecularGraph | molgraph, |
| Util.BitSet | fp | ||
| ) |
Generates the fingerprint of the molecular graph molgraph.
| molgraph | The molecular graph. |
| fp | The output bitset. |
|
static |
Default distance bin size.
1.9.1