schrodinger.infra.structure

Module structure

Classes

[hide private]

AtomPairWithValue
schrodinger::structure_interaction::AtomPairWithValue

AtomQueryParams
schrodinger::structure_interaction::AtomQueryParams

CellMatchAtom
schrodinger::CellMatchAtom

ContactParams
schrodinger::structure_interaction::ContactParams

DistanceCell
schrodinger::DistanceCell

DoubleDoubleList
std::vector< std::vector< double > >

DoubleList
std::vector< double >

IOException
schrodinger::IOException

InteractionAtomPair
schrodinger::structure_interaction::InteractionAtomPair

MaestroReader
schrodinger::MaestroReader

Mmpdbx
schrodinger::Mmpdbx

MmpdbxAtom
schrodinger::MmpdbxAtom

MmpdbxReader
schrodinger::MmpdbxReader

Mol2Reader
schrodinger::Mol2Reader

PBC
schrodinger::PBC

PdbMmpdbxAtom
::PdbMmpdbxAtom

PdbReader
schrodinger::PdbReader

PiCationInteraction
schrodinger::structure_interaction::PiCationInteraction

PiCationParams
schrodinger::structure_interaction::PiCationParams

PiPiInteraction
schrodinger::structure_interaction::PiPiInteraction

PiPiParams
schrodinger::structure_interaction::PiPiParams

SaltBridge
schrodinger::structure_interaction::SaltBridge

SaltBridgeParams
schrodinger::structure_interaction::SaltBridgeParams

SdReader
schrodinger::SdReader

StringList
std::vector< std::string >

Structure
schrodinger::Structure

StructureAtom
schrodinger::StructureAtom

StructureFileReader
schrodinger::StructureFileReader

StructureIterator
schrodinger::StructureIterator

StructureReader
schrodinger::StructureReader

StructureReaderException
schrodinger::StructureReaderException

StructureRing
schrodinger::StructureRing

SwigAtomList
std::vector< schrodinger::StructureAtom >

SwigAtomPairList
std::vector< schrodinger::structure_interaction::InteractionAtomPair >

SwigAtomPairWithValueList
std::vector< schrodinger::structure_interaction::AtomPairWithValue >

SwigAtomQueryParamsList
std::vector< boost::shared_ptr< schrodinger::structure_interaction::AtomQueryParams > >

SwigDcNonPbcAtomIdxList
std::vector< int >

SwigDcPbcAtomList
std::vector< schrodinger::CellMatchAtom >

SwigPiCationList
std::vector< schrodinger::structure_interaction::PiCationInteraction >

SwigPiPiInteractionList
std::vector< schrodinger::structure_interaction::PiPiInteraction >

SwigPyIterator
swig::SwigPyIterator

SwigRingList
std::vector< boost::shared_ptr< schrodinger::StructureRing > >

SwigSaltBridgeList
std::vector< schrodinger::structure_interaction::SaltBridge >

Functions

[hide private]

_swig_setattr_nondynamic(self, class_type, name, value, static=1)

_swig_setattr(self, class_type, name, value)

_swig_getattr(self, class_type, name)

_swig_repr(self)

_swig_setattr_nondynamic_method(set)

Variables

[hide private]

_newclass = 1

AROMATIC_H_DONOR = 3
hash(x)

BASE_ATOMS = 0
hash(x)

DEFAULT_PI_CATION_MAXIMUM_ANGLE = 30.0

DEFAULT_PI_CATION_MAXIMUM_DISTANCE = 6.59999990463

DISTANCE_CELL_PROPERTIES = ['r_chorus_box_ax', 'r_chorus_box_a...

FLUORINE_ACCEPTOR = 2

FLUORINE_DONOR = 1

FORMAT_MAESTRO = 0
hash(x)

FORMAT_MOL2 = 4

FORMAT_PDB = 1

FORMAT_PDBX = 2

FORMAT_SD = 3
hash(x)

HALOGEN_ACCEPTOR = 4

HALOGEN_DONOR = 5

INVALID_HANDLE = -1

ITERATE_ALL = 0
hash(x)

ITERATE_SELECTED = 1

LENGTHS_AND_ANGLES_PROPERTIES = ['r_pdb_PDB_CRYST1_a', 'r_pdb_...

M2IO_PDBX_SEQRES = 'm_pdb_seqres'

MMPDB_COMMON_RESOLUTION_INVALID = -1.0

PDB_COMMON_NAMELEN = 4

PIPI_EDGE_TO_FACE_MAXIMUM_DISTANCE = 5.5

PIPI_EDGE_TO_FACE_MINIMUM_ANGLE = 60.0

PIPI_FACE_TO_FACE_MAXIMUM_ANGLE = 30.0

PIPI_FACE_TO_FACE_MAXIMUM_DISTANCE = 4.40000009537

SHARED_PTR_DISOWN = 0
hash(x)

__package__ = 'schrodinger.infra'

cvar = <Swig global variables>

Variables Details

[hide private]

DISTANCE_CELL_PROPERTIES

Value:

['r_chorus_box_ax',
 'r_chorus_box_ay',
 'r_chorus_box_az',
 'r_chorus_box_bx',
 'r_chorus_box_by',
 'r_chorus_box_bz',
 'r_chorus_box_cx',
 'r_chorus_box_cy',
...

LENGTHS_AND_ANGLES_PROPERTIES

Value:

['r_pdb_PDB_CRYST1_a',
 'r_pdb_PDB_CRYST1_b',
 'r_pdb_PDB_CRYST1_c',
 'r_pdb_PDB_CRYST1_alpha',
 'r_pdb_PDB_CRYST1_beta',
 'r_pdb_PDB_CRYST1_gamma']