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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Declaration of functions that operate on Pharm::Feature instances. More...
#include <string>#include "CDPL/Pharm/APIPrefix.hpp"#include "CDPL/Chem/Fragment.hpp"#include "CDPL/Math/Vector.hpp"Go to the source code of this file.
Namespaces | |
| CDPL | |
| The namespace of the Chemical Data Processing Library. | |
| CDPL::Pharm | |
| Contains classes and functions related to pharmacophore perception and pharmacophore applications. | |
Functions | |
| CDPL_PHARM_API unsigned int | CDPL::Pharm::getType (const Feature &feature) |
| Returns the Pharm::FeatureProperty::TYPE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setType (Feature &feature, unsigned int type) |
| Sets the Pharm::FeatureProperty::TYPE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearType (Feature &feature) |
| Removes the Pharm::FeatureProperty::TYPE property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasType (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::TYPE property of feature has been set. More... | |
| CDPL_PHARM_API unsigned int | CDPL::Pharm::getGeometry (const Feature &feature) |
| Returns the Pharm::FeatureProperty::GEOMETRY property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setGeometry (Feature &feature, unsigned int geom) |
| Sets the Pharm::FeatureProperty::GEOMETRY property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearGeometry (Feature &feature) |
| Removes the Pharm::FeatureProperty::GEOMETRY property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasGeometry (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::GEOMETRY property of feature has been set. More... | |
| CDPL_PHARM_API const Math::Vector3D & | CDPL::Pharm::getOrientation (const Feature &feature) |
| Returns the Pharm::FeatureProperty::ORIENTATION property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setOrientation (Feature &feature, const Math::Vector3D &orient) |
| Sets the Pharm::FeatureProperty::ORIENTATION property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearOrientation (Feature &feature) |
| Removes the Pharm::FeatureProperty::ORIENTATION property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasOrientation (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::ORIENTATION property of feature has been set. More... | |
| CDPL_PHARM_API double | CDPL::Pharm::getLength (const Feature &feature) |
| Returns the Pharm::FeatureProperty::LENGTH property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setLength (Feature &feature, double length) |
| Sets the Pharm::FeatureProperty::LENGTH property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearLength (Feature &feature) |
| Removes the Pharm::FeatureProperty::LENGTH property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasLength (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::LENGTH property of feature has been set. More... | |
| CDPL_PHARM_API double | CDPL::Pharm::getTolerance (const Feature &feature) |
| Returns the Pharm::FeatureProperty::TOLERANCE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setTolerance (Feature &feature, double tol) |
| Sets the Pharm::FeatureProperty::TOLERANCE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearTolerance (Feature &feature) |
| Removes the Pharm::FeatureProperty::TOLERANCE property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasTolerance (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::TOLERANCE property of feature has been set. More... | |
| CDPL_PHARM_API double | CDPL::Pharm::getWeight (const Feature &feature) |
| Returns the Pharm::FeatureProperty::WEIGHT property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setWeight (Feature &feature, double weight) |
| Sets the Pharm::FeatureProperty::WEIGHT property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearWeight (Feature &feature) |
| Removes the Pharm::FeatureProperty::WEIGHT property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasWeight (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::WEIGHT property of feature has been set. More... | |
| CDPL_PHARM_API const Chem::Fragment::SharedPointer & | CDPL::Pharm::getSubstructure (const Feature &feature) |
| Returns the Pharm::FeatureProperty::SUBSTRUCTURE property of feature (the underlying atoms/bonds). More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setSubstructure (Feature &feature, const Chem::Fragment::SharedPointer &substruct) |
| Sets the Pharm::FeatureProperty::SUBSTRUCTURE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearSubstructure (Feature &feature) |
| Removes the Pharm::FeatureProperty::SUBSTRUCTURE property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasSubstructure (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::SUBSTRUCTURE property of feature has been set. More... | |
| CDPL_PHARM_API std::string | CDPL::Pharm::getEnvironmentResidueInfo (const Feature &feature) |
| Generates a string describing the residue environment of feature (residue names of interacting pocket residues). More... | |
| CDPL_PHARM_API std::string & | CDPL::Pharm::getEnvironmentResidueInfo (const Feature &feature, std::string &info) |
| Generates a string describing the residue environment of feature into info. More... | |
| CDPL_PHARM_API std::string | CDPL::Pharm::getEnvironmentResidueAtomInfo (const Feature &feature) |
| Generates a string describing the per-atom residue environment of feature (residue names and atom names of interacting pocket atoms). More... | |
| CDPL_PHARM_API std::string & | CDPL::Pharm::getEnvironmentResidueAtomInfo (const Feature &feature, std::string &info) |
| Generates a string describing the per-atom residue environment of feature into info. More... | |
| CDPL_PHARM_API const Chem::Fragment::SharedPointer & | CDPL::Pharm::getEnvironmentSubstructure (const Feature &feature) |
| Returns the Pharm::FeatureProperty::ENVIRONMENT_SUBSTRUCTURE property of feature (interacting pocket residues). More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setEnvironmentSubstructure (Feature &feature, const Chem::Fragment::SharedPointer &substruct) |
| Sets the Pharm::FeatureProperty::ENVIRONMENT_SUBSTRUCTURE property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearEnvironmentSubstructure (Feature &feature) |
| Removes the Pharm::FeatureProperty::ENVIRONMENT_SUBSTRUCTURE property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasEnvironmentSubstructure (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::ENVIRONMENT_SUBSTRUCTURE property of feature has been set. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::getDisabledFlag (const Feature &feature) |
| Returns the Pharm::FeatureProperty::DISABLED_FLAG property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setDisabledFlag (Feature &feature, bool flag) |
| Sets the Pharm::FeatureProperty::DISABLED_FLAG property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearDisabledFlag (Feature &feature) |
| Removes the Pharm::FeatureProperty::DISABLED_FLAG property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasDisabledFlag (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::DISABLED_FLAG property of feature has been set. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::getOptionalFlag (const Feature &feature) |
| Returns the Pharm::FeatureProperty::OPTIONAL_FLAG property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setOptionalFlag (Feature &feature, bool flag) |
| Sets the Pharm::FeatureProperty::OPTIONAL_FLAG property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearOptionalFlag (Feature &feature) |
| Removes the Pharm::FeatureProperty::OPTIONAL_FLAG property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasOptionalFlag (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::OPTIONAL_FLAG property of feature has been set. More... | |
| CDPL_PHARM_API double | CDPL::Pharm::getHydrophobicity (const Feature &feature) |
| Returns the Pharm::FeatureProperty::HYDROPHOBICITY property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::setHydrophobicity (Feature &feature, double hyd) |
| Sets the Pharm::FeatureProperty::HYDROPHOBICITY property of feature. More... | |
| CDPL_PHARM_API void | CDPL::Pharm::clearHydrophobicity (Feature &feature) |
| Removes the Pharm::FeatureProperty::HYDROPHOBICITY property from feature. More... | |
| CDPL_PHARM_API bool | CDPL::Pharm::hasHydrophobicity (const Feature &feature) |
| Tells whether the Pharm::FeatureProperty::HYDROPHOBICITY property of feature has been set. More... | |
Declaration of functions that operate on Pharm::Feature instances.
1.9.1