Package schrodinger :: Package application :: Package desmond :: Package packages :: Package msys :: Module _msys

Module _msys

Classes

AbbreviationForElement(...)


AbbreviationForElement( (int)arg1) -> str :

    C++ signature :
        char const* AbbreviationForElement(int)

Analyze(...)


Analyze( (SystemPtr)arg1) -> None :

    C++ signature :
        void Analyze(std::shared_ptr<desres::msys::System>)

AssignBondOrderAndFormalCharge(...)


AssignBondOrderAndFormalCharge( (SystemPtr)arg1) -> None :

    C++ signature :
        void AssignBondOrderAndFormalCharge(std::shared_ptr<desres::msys::System>)

AssignBondOrderAndFormalCharge( (SystemPtr)arg1, (list)arg2) -> None :

    C++ signature :
        void AssignBondOrderAndFormalCharge(std::shared_ptr<desres::msys::System>,boost::python::list)

AssignBondOrderAndFormalCharge( (SystemPtr)arg1, (list)arg2, (int)arg3) -> None :

    C++ signature :
        void AssignBondOrderAndFormalCharge(std::shared_ptr<desres::msys::System>,boost::python::list,int)

ComputeTopologicalIds(...)


ComputeTopologicalIds( (SystemPtr)arg1) -> _vectj :

    C++ signature :
        std::vector<unsigned int, std::allocator<unsigned int> > ComputeTopologicalIds(std::shared_ptr<desres::msys::System>)

ElectronegativityForElement(...)


ElectronegativityForElement( (int)arg1) -> float :
    Allen-scale electronegativity

    C++ signature :
        double ElectronegativityForElement(int)

ElementForAbbreviation(...)


ElementForAbbreviation( (str)arg1) -> int :

    C++ signature :
        int ElementForAbbreviation(char const*)

ExportDMS(...)


ExportDMS( (SystemPtr)arg1, (str)arg2, (Provenance)arg3, (int)arg4) -> None :

    C++ signature :
        void ExportDMS(std::shared_ptr<desres::msys::System>,std::string,desres::msys::Provenance,unsigned int)

ExportMAE(...)


ExportMAE( (SystemPtr)arg1, (str)arg2, (Provenance)arg3, (int)arg4) -> None :

    C++ signature :
        void ExportMAE(std::shared_ptr<desres::msys::System>,std::string,desres::msys::Provenance,unsigned int)

ExportMAEContents(...)


ExportMAEContents( (SystemPtr)arg1, (Provenance)arg2, (int)arg3) -> str :

    C++ signature :
        std::string ExportMAEContents(std::shared_ptr<desres::msys::System>,desres::msys::Provenance,unsigned int)

ExportMOL2(...)


ExportMOL2( (SystemPtr)arg1, (str)arg2, (Provenance)arg3, (int)arg4) -> None :

    C++ signature :
        void ExportMOL2(std::shared_ptr<desres::msys::System>,std::string,desres::msys::Provenance,unsigned int)

ExportPDB(...)


ExportPDB( (SystemPtr)arg1, (str)arg2, (int)arg3) -> None :

    C++ signature :
        void ExportPDB(std::shared_ptr<desres::msys::System>,std::string,unsigned int)

FetchPDB(...)


FetchPDB( (str)arg1) -> str :

    C++ signature :
        std::string FetchPDB(std::string)

FindDistinctFragments(...)


FindDistinctFragments( (SystemPtr)arg1) -> list :

    C++ signature :
        boost::python::list FindDistinctFragments(std::shared_ptr<desres::msys::System>)

FormatSDF(...)


FormatSDF( (SystemPtr)arg1) -> str :

    C++ signature :
        std::string FormatSDF(std::shared_ptr<desres::msys::System>)

FromSmilesString(...)


FromSmilesString( (str)arg1, (bool)arg2) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> FromSmilesString(std::string,bool)

GetSSSR(...)


GetSSSR( (SystemPtr)arg1, (list)arg2, (bool)arg3) -> list :

    C++ signature :
        boost::python::list GetSSSR(std::shared_ptr<desres::msys::System>,boost::python::list,bool)

GroupForElement(...)


GroupForElement( (int)arg1) -> int :

    C++ signature :
        int GroupForElement(int)

GuessAtomicNumber(...)


GuessAtomicNumber( (float)arg1) -> int :

    C++ signature :
        int GuessAtomicNumber(double)

GuessBondConnectivity(...)


GuessBondConnectivity( (SystemPtr)arg1) -> None :

    C++ signature :
        void GuessBondConnectivity(std::shared_ptr<desres::msys::System>)

ImportCrdCoordinates(...)


ImportCrdCoordinates( (SystemPtr)arg1, (str)arg2) -> None :

    C++ signature :
        void ImportCrdCoordinates(std::shared_ptr<desres::msys::System>,std::string)

ImportDMS(...)


ImportDMS( (str)arg1, (bool)arg2) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportDMS(std::string,bool)

ImportDMSFromBuffer(...)


ImportDMSFromBuffer( (object)arg1, (bool)arg2) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportDMSFromBuffer(_object*,bool)

ImportMAE(...)


ImportMAE( (str)arg1, (bool)arg2, (bool)arg3) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportMAE(std::string,bool,bool)

ImportMAEFromBuffer(...)


ImportMAEFromBuffer( (object)arg1, (bool)arg2, (bool)arg3) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportMAEFromBuffer(_object*,bool,bool)

ImportMOL2(...)


ImportMOL2( (str)arg1) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportMOL2(std::string)

ImportMOL2Many(...)


ImportMOL2Many( (str)arg1) -> list :

    C++ signature :
        boost::python::list ImportMOL2Many(std::string)

ImportPDB(...)


ImportPDB( (str)arg1) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportPDB(std::string)

ImportPDBCoordinates(...)


ImportPDBCoordinates( (SystemPtr)arg1, (str)arg2) -> None :

    C++ signature :
        void ImportPDBCoordinates(std::shared_ptr<desres::msys::System>,std::string)

ImportPrmTop(...)


ImportPrmTop( (str)arg1, (bool)arg2) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportPrmTop(std::string,bool)

ImportXYZ(...)


ImportXYZ( (str)arg1) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> ImportXYZ(std::string)

Load(...)


Load( (str)arg1, (bool)arg2, (bool)arg3) -> SystemPtr :

    C++ signature :
        std::shared_ptr<desres::msys::System> Load(std::string,bool,bool)

MassForElement(...)


MassForElement( (int)arg1) -> float :

    C++ signature :
        double MassForElement(int)

NonbondedSchemas()

    C++ signature :
        boost::python::list NonbondedSchemas()

Returns: list :

ParseSDF(...)


ParseSDF( (str)arg1) -> LoadIterator :

    C++ signature :
        std::shared_ptr<desres::msys::LoadIterator> ParseSDF(std::string)

PeriodForElement(...)


PeriodForElement( (int)arg1) -> int :

    C++ signature :
        int PeriodForElement(int)

RadiusForElement(...)


RadiusForElement( (int)arg1) -> float :

    C++ signature :
        double RadiusForElement(int)

RingSystems(...)


RingSystems( (SystemPtr)arg1, (list)arg2) -> list :

    C++ signature :
        boost::python::list RingSystems(std::shared_ptr<desres::msys::System>,boost::python::list)

Save(...)


Save( (SystemPtr)arg1, (str)arg2, (Provenance)arg3, (bool)arg4, (bool)arg5) -> None :

    C++ signature :
        void Save(std::shared_ptr<desres::msys::System>,std::string,desres::msys::Provenance,bool,bool)

TableSchemas()

    C++ signature :
        boost::python::list TableSchemas()

Returns: list :

apply_dihedral_geometry(...)


apply_dihedral_geometry( (object)arg1, (object)arg2, (object)arg3, (float)arg4, (float)arg5, (float)arg6) -> object :

    C++ signature :
        _object* apply_dihedral_geometry(boost::python::api::object,boost::python::api::object,boost::python::api::object,double,double,double)

bad(...)


bad( (int)arg1) -> bool :

    C++ signature :
        bool bad(unsigned int)

calc_angle(...)


calc_angle( (object)arg1, (object)arg2, (object)arg3) -> float :

    C++ signature :
        double calc_angle(boost::python::api::object,boost::python::api::object,boost::python::api::object)

calc_dihedral(...)


calc_dihedral( (object)arg1, (object)arg2, (object)arg3, (object)arg4) -> float :

    C++ signature :
        double calc_dihedral(boost::python::api::object,boost::python::api::object,boost::python::api::object,boost::python::api::object)

calc_distance(...)


calc_distance( (object)arg1, (object)arg2) -> float :

    C++ signature :
        double calc_distance(boost::python::api::object,boost::python::api::object)

calc_planarity(...)


calc_planarity( (object)arg1) -> float :

    C++ signature :
        double calc_planarity(_object*)

calc_vec_angle(...)


calc_vec_angle( (object)arg1, (object)arg2) -> float :

    C++ signature :
        double calc_vec_angle(boost::python::api::object,boost::python::api::object)

calc_vec_dihedral(...)


calc_vec_dihedral( (object)arg1, (object)arg2, (object)arg3) -> float :

    C++ signature :
        double calc_vec_dihedral(boost::python::api::object,boost::python::api::object,boost::python::api::object)

line_intersects_tri(...)


line_intersects_tri( (object)arg1, (object)arg2, (object)arg3, (object)arg4, (object)arg5) -> bool :

    C++ signature :
        bool line_intersects_tri(boost::python::api::object,boost::python::api::object,boost::python::api::object,boost::python::api::object,boost::python::api::object)

make_projection(...)


make_projection( (object)arg1) -> object :

    C++ signature :
        _object* make_projection(boost::python::api::object)

parse_category(...)


parse_category( (str)arg1) -> Category :

    C++ signature :
        desres::msys::Category parse_category(std::string)

print_category(...)


print_category( (Category)arg1) -> str :

    C++ signature :
        std::string print_category(desres::msys::Category)

wrap_vector(...)


wrap_vector( (object)arg1, (object)arg2, (object)arg3) -> object :

    C++ signature :
        boost::python::api::object wrap_vector(boost::python::api::object,boost::python::api::object,boost::python::api::object)

wrap_vector_array(...)


wrap_vector_array( (object)arg1, (object)arg2, (object)arg3) -> object :

    C++ signature :
        boost::python::api::object wrap_vector_array(boost::python::api::object,boost::python::api::object,boost::python::api::object)