schrodinger.infra.structure module

class schrodinger.infra.structure.AtomPairWithValue

schrodinger::structure_interaction::AtomPairWithValue

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAtom1()StructureAtom
getAtom2()StructureAtom
getValue() → float
next()

returns the next ‘this’ object

class schrodinger.infra.structure.AtomQueryParams

schrodinger::structure_interaction::AtomQueryParams

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAcceptorAtomicNumbers() → SwigRingSet
getDonorAlphaAtomicNumbers() → SwigRingSet
getDonorAtomicNumbers() → SwigRingSet
getElementRestrictions() → schrodinger::structure_interaction::ELEMENT_RESTRICTIONS
getMaximumAcceptorAngle() → float
getMaximumDistance() → float
getMaximumDonorAngle() → float
getMinimumAcceptorAngle() → float
getMinimumDonorAngle() → float
next()

returns the next ‘this’ object

setMaximumAcceptorAngle(angle)
setMaximumDistance(distance)
setMaximumDonorAngle(angle)
setMinimumAcceptorAngle(angle)
setMinimumDonorAngle(angle)
class schrodinger.infra.structure.CellMatchAtom
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getCoords()
getDistanceSquared() → double
getIndex() → int
next()

returns the next ‘this’ object

class schrodinger.infra.structure.ContactParams

schrodinger::structure_interaction::ContactParams

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getCutoff() → float
getShow1_4() → bool
next()

returns the next ‘this’ object

setCutoff(cutoff)
setShow1_4(show_1_4)
class schrodinger.infra.structure.DistanceCell
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getCt() → MM_Index
getPBC()PBC
hasPBC() → bool
isOrthorhombic() → bool
next()

returns the next ‘this’ object

query(x, y, z) → SwigDcNonPbcAtomIdxList
query_atoms(x, y, z) → SwigDcPbcAtomList

query_atoms(arg2) -> SwigDcPbcAtomList

class schrodinger.infra.structure.IOException
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

err_no() → int
next()

returns the next ‘this’ object

what() → char const *
class schrodinger.infra.structure.InteractionAtomPair

schrodinger::structure_interaction::InteractionAtomPair

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAcceptor()StructureAtom
getDonor()StructureAtom
next()

returns the next ‘this’ object

class schrodinger.infra.structure.MM_Bitset

::MM_Bitset

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

__len__()

Return len(self).

all() → int
any() → int
append()

appends another ‘this’ object

at(index) → bool
begin()MM_BitsetIterator
copy()MM_Bitset
count() → int
create(size) → int
static createFromSize(size, state=False)MM_Bitset

createFromSize(size) -> MM_Bitset

static createFromString(size, values)MM_Bitset
getHandle() → MMbs
isValid() → bool
next()

returns the next ‘this’ object

none() → int
release() → MMbs
reset()
resize(size)
set(index, state=True)

set(index) set()

size() → int
class schrodinger.infra.structure.MM_BitsetIterator

::MM_BitsetIterator

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

next()

returns the next ‘this’ object

schrodinger.infra.structure.MM_Bitset_createFromSize(size)MM_Bitset
schrodinger.infra.structure.MM_Bitset_createFromString(size, values)MM_Bitset
class schrodinger.infra.structure.MaestroReader
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

begin()StructureIterator
static countStructures(path) → int
end()StructureIterator
eof() → bool
getFilename() → std::string
static getReader(filename) → std::shared_ptr< schrodinger::StructureReader >
next()

returns the next ‘this’ object

static read(filename, index=1)Structure

read(filename) -> Structure

readFromIndex(index)Structure
readNext()Structure
setIndex(index)
schrodinger.infra.structure.MaestroReader_countStructures(path) → int
class schrodinger.infra.structure.MaestroWriter
WriteMode_APPEND = 0
WriteMode_OVERWRITE = 1
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append(st)
close()
getFilename() → boost::filesystem::path const &
static getWriter(filename, file_mode) → std::shared_ptr< schrodinger::StructureWriter >

getWriter(filename) -> std::shared_ptr< schrodinger::StructureWriter >

next()

returns the next ‘this’ object

static toString(st) → std::string
static write(st, filename)
schrodinger.infra.structure.MaestroWriter_toString(st) → std::string
class schrodinger.infra.structure.MetalInteraction

schrodinger::structure_interaction::MetalInteraction

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAcceptor()StructureAtom
getDonor()StructureAtom
getMetal()StructureAtom
next()

returns the next ‘this’ object

class schrodinger.infra.structure.MmctSerializer

::MmctSerializer

DEFAULT_VERSION = 1
MAX_VERSION = 3
V1 = 1
V2 = 2
V3 = 3
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

static deserializeCT(input) → MM_Index
next()

returns the next ‘this’ object

static serializeCT(ct, version) → QByteArray

serializeCT(ct) -> QByteArray

exception schrodinger.infra.structure.MmctSerializerException[source]
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.infra.structure.MmctSerializer_deserializeCT(input) → MM_Index
schrodinger.infra.structure.MmctSerializer_serializeCT(ct) → QByteArray
class schrodinger.infra.structure.MmpdbxReader
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

begin()StructureIterator
static countStructures(path) → int
disableConnectCloseAtoms()
disableTestingMode()
enableTestingMode()
end()StructureIterator
eof() → bool
getFilename() → std::string
static getReader(filename) → std::shared_ptr< schrodinger::StructureReader >
next()

returns the next ‘this’ object

static read(filename, index=1)Structure

read(filename) -> Structure

readFromIndex(index)Structure
readNext()Structure
setIndex(index)
schrodinger.infra.structure.MmpdbxReader_countStructures(path) → int
class schrodinger.infra.structure.MoleculeGraph

schrodinger::ringfinding::MoleculeGraph

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

addAtom(atom)
addBond(atom1, atom2)
append()

appends another ‘this’ object

areBonded(atom1, atom2) → bool
atoms() → SwigRingIndices
bondSmallestRing(bond_atom1, bond_atom2, maxsize) → SwigRingIndices

bondSmallestRing(bond_atom1, bond_atom2) -> SwigRingIndices

countAtoms() → unsigned int
countBonds() → unsigned int
empty() → bool
findRingSystems(want_spiro=False) → std::vector< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > >,std::allocator< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > > > >

findRingSystems() -> std::vector< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > >,std::allocator< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > > > >

findSpiroSystems(ring_systems) → std::vector< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > >,std::allocator< std::vector< std::array< unsigned int,2 >,std::allocator< std::array< unsigned int,2 > > > > >
neighbors(atom) → SwigRingIndices
next()

returns the next ‘this’ object

removeAtom(atom)
removeBond(atom1, atom2)
shortestPath(atom1, atom2, maxsize) → SwigRingIndices

shortestPath(atom1, atom2) -> SwigRingIndices

smallestRing(atom, maxsize) → SwigRingIndices

smallestRing(atom) -> SwigRingIndices

class schrodinger.infra.structure.PBC
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

applyToStructure(ct)
findNearbyImages(input_displacement) → std::pair< bool,std::vector< std::array< double,3 >,std::allocator< std::array< double,3 > > > >
getAngle(ct1, atom1, ct2, atom2, ct3, atom3) → MM_Angle
getBoxAngles()StructureCoordinates
getBoxLengths()StructureCoordinates
getBoxVectors() → std::vector< schrodinger::Cartesian,std::allocator< schrodinger::Cartesian > >
getDihedral(ct1, atom1, ct2, atom2, ct3, atom3, ct4, atom4) → MM_Angle
getDistance(ct1, atom1, ct2, atom2) → MM_Coord

getDistance(x1, y1, z1, x2, y2, z2) -> MM_Coord

getHalfShortBoxLength() → double
getHalfShortOrthogonalBoxLength() → double
getNearestImage(ct, reference_atom, atom, use_alternate_coordinates=False) → SwigDoubleList

getNearestImage(ct, reference_atom, atom) -> SwigDoubleList

getNearestImages(ct, atom_indices, reference_atom, use_alternate_coordinates=False) → SwigDoubleDoubleList

getNearestImages(ct, atom_indices, reference_atom) -> SwigDoubleDoubleList

getShortestVector(ct1, atom1, ct2, atom2) → schrodinger::Cartesian

getShortestVector(x1, y1, z1, x2, y2, z2) -> schrodinger::Cartesian

getVolume() → double
static get_pbc(st) → std::shared_ptr< schrodinger::PBC const >
hasNearerImage(ct1, atom1, ct2, atom2, use_alternate_coordinates=False) → bool

hasNearerImage(ct1, atom1, ct2, atom2) -> bool

isOrthorhombic() → bool
next()

returns the next ‘this’ object

setAngle(angle, ct1, atom1, ct2, atom2, ct3, moving, moving_atoms)
setDihedral(angle, ct1, atom1, ct2, atom2, ct3, atom3, ct4, moving, moving_atoms)
setDistance(distance, ct1, atom1, ct2, moving, moving_atoms)
schrodinger.infra.structure.PBC_get_pbc(st) → std::shared_ptr< schrodinger::PBC const >
class schrodinger.infra.structure.PiCationInteraction

schrodinger::structure_interaction::PiCationInteraction

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getCation()StructureAtom
getRing() → std::shared_ptr< schrodinger::StructureRing >
next()

returns the next ‘this’ object

class schrodinger.infra.structure.PiCationParams

schrodinger::structure_interaction::PiCationParams

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getMaximumAngle() → float
getMaximumDistance() → float
next()

returns the next ‘this’ object

setMaximumAngle(angle)
setMaximumDistance(distance)
class schrodinger.infra.structure.PiPiInteraction

schrodinger::structure_interaction::PiPiInteraction

EDGE_TO_FACE = 1
FACE_TO_FACE = 0
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getRing1() → std::shared_ptr< schrodinger::StructureRing >
getRing2() → std::shared_ptr< schrodinger::StructureRing >
isEdgeToFace() → bool
isFaceToFace() → bool
next()

returns the next ‘this’ object

class schrodinger.infra.structure.PiPiParams

schrodinger::structure_interaction::PiPiParams

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getEdgeToFaceMaximumDistance() → float
getEdgeToFaceMinimumAngle() → float
getFaceToFaceMaximumAngle() → float
getFaceToFaceMaximumDistance() → float
next()

returns the next ‘this’ object

setEdgeToFaceMaximumDistance(distance)
setEdgeToFaceMinimumAngle(angle)
setFaceToFaceMaximumAngle(angle)
setFaceToFaceMaximumDistance(distance)
exception schrodinger.infra.structure.PyStructureReaderException(exc)[source]
__init__(exc)[source]

Initialize self. See help(type(self)) for accurate signature.

isEOF()[source]
args
with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

class schrodinger.infra.structure.SaltBridge

schrodinger::structure_interaction::SaltBridge

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAcceptor()StructureAtom
getAnion()StructureAtom
getCation()StructureAtom
getDonor()StructureAtom
next()

returns the next ‘this’ object

class schrodinger.infra.structure.SaltBridgeParams

schrodinger::structure_interaction::SaltBridgeParams

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getCutoff() → float
getShow1_4() → bool
next()

returns the next ‘this’ object

setCutoff(cutoff)
setShow1_4(show_1_4)
class schrodinger.infra.structure.Structure
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

addAtom(atomic_number)StructureAtom

addAtom(atomic_number, macromodel_type) -> StructureAtom

addBond(atom1_idx, atom2_idx, bond_type)

addBond(atom1_idx, atom2_idx)

append()

appends another ‘this’ object

static create_invalid_structure()Structure
deleteAtoms(indices)
deleteProperty(property)
getAtomPropertyNames() → std::set< std::string,std::less< std::string >,std::allocator< std::string > >
getHandle() → MM_Index
getMolecularWeight() → double
getNumAtoms() → unsigned int
getProperty(property, value) → bool

getProperty(property, value) -> bool getProperty(property, value) -> bool getProperty(property, value) -> bool

getPropertyBool(property) → bool
getPropertyInt(property) → int
getPropertyNames() → SwigStringList

getPropertyNames(arg2) -> SwigStringList

getPropertyReal(property) → double
getPropertyString(property) → std::string
getTitle() → std::string
getTotalCharge() → int
getXYZ() → std::vector< std::array< double,3 >,std::allocator< std::array< double,3 > > >
static get_structure(mmct_handle)Structure
hasHandle() → bool
hasProperty(property) → bool
isValid() → bool
next()

returns the next ‘this’ object

releaseOwnership()
setPropertyBool(property, value)
setPropertyInt(property, value)
setPropertyReal(property, value)
setPropertyString(property, value)
setTitle(new_title)
setXYZ(arg2)
class schrodinger.infra.structure.StructureAtom
ATOM_ACHIRAL = 0
ATOM_CHIRAL_ANR = 3
ATOM_CHIRAL_ANS = 4
ATOM_CHIRAL_R = 1
ATOM_CHIRAL_S = 2
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

chirality() → schrodinger::StructureAtom::AtomChirality
chiralityString() → std::string const
deleteProperty(property)
getAtomType() → int
getAtomTypeName() → std::string
getAtomicNumber() → int
getAtomicWeight() → double
getEntryName() → std::string
getFormalCharge() → int
getIndex() → MM_Index
getNeighbors() → SwigAtomList

getNeighbors(neighbors)

getPartialCharge() → double
getProperty(property, default_value) → PyObject *

getProperty(property) -> PyObject

getPropertyNames() → SwigStringList

getPropertyNames(arg2) -> SwigStringList

getRadius() → double
getSolvationCharge() → double
getStructure()Structure
getXYZ()StructureCoordinates
hasProperty(property) → bool
isValid() → bool
next()

returns the next ‘this’ object

setAtomicNumber(atomic_number)

setAtomicNumber(atomic_number, macromodel_type)

setDefaultColor()
setFormalCharge(formal_charge)
setPartialCharge(partial_charge)
setPropertyBool(property, value)
setPropertyInt(property, value)
setPropertyReal(property, value)
setPropertyString(property, value)
setSolvationCharge(solvation_charge)
setX(x)
setXYZ(xyz)
setY(y)
setZ(z)
x() → double
y() → double
z() → double
class schrodinger.infra.structure.StructureCoordinates

std::array< double,3 >

__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

__len__()

Return len(self).

append()

appends another ‘this’ object

back() → std::array< double,3 >::value_type const &
begin() → std::array< double,3 >::iterator
empty() → bool
end() → std::array< double,3 >::iterator
fill(u)
front() → std::array< double,3 >::value_type const &
iterator() → SwigPyIterator
next()

returns the next ‘this’ object

rbegin() → std::array< double,3 >::reverse_iterator
rend() → std::array< double,3 >::reverse_iterator
size() → std::array< double,3 >::size_type
swap(v)
class schrodinger.infra.structure.StructureIterator
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

next()

returns the next ‘this’ object

setOwnership(ownership)
class schrodinger.infra.structure.StructureReader
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

begin()StructureIterator
static countStructures(path) → int
end()StructureIterator
eof() → bool
getFilename() → std::string
static getReader(filename) → std::shared_ptr< schrodinger::StructureReader >
next()

returns the next ‘this’ object

static read(filename, index=1)Structure

read(filename) -> Structure

readFromIndex(index)Structure
readNext()Structure
setIndex(index)
class schrodinger.infra.structure.StructureReaderException
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

err_no() → int
isEOF() → bool
next()

returns the next ‘this’ object

what() → char const *
schrodinger.infra.structure.StructureReader_countStructures(path) → int
schrodinger.infra.structure.StructureReader_getReader(filename) → std::shared_ptr< schrodinger::StructureReader >
schrodinger.infra.structure.StructureReader_read(filename)Structure
class schrodinger.infra.structure.StructureRing
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append()

appends another ‘this’ object

getAtoms() → SwigAtomList
getCenterX() → double
getCenterY() → double
getCenterZ() → double
isAromatic() → bool
next()

returns the next ‘this’ object

class schrodinger.infra.structure.StructureWriter
WriteMode_APPEND = 0
WriteMode_OVERWRITE = 1
__init__(*args, **kwargs)

Initialize self. See help(type(self)) for accurate signature.

append(st)
close()
getFilename() → boost::filesystem::path const &
static getWriter(filename, file_mode) → std::shared_ptr< schrodinger::StructureWriter >

getWriter(filename) -> std::shared_ptr< schrodinger::StructureWriter >

next()

returns the next ‘this’ object

static toString(st, format) → std::string

toString(st) -> std::string

static write(st, filename)
schrodinger.infra.structure.StructureWriter_getWriter(filename) → std::shared_ptr< schrodinger::StructureWriter >
schrodinger.infra.structure.StructureWriter_toString(st) → std::string
schrodinger.infra.structure.StructureWriter_write(st, filename)
schrodinger.infra.structure.Structure_create_invalid_structure()Structure
schrodinger.infra.structure.Structure_get_structure(mmct_handle)Structure
schrodinger.infra.structure.all_atom_bitset(st)MM_Bitset
schrodinger.infra.structure.append(source, destination)

append(source_atoms, destination) append(source, indices, destination)

schrodinger.infra.structure.are_hbonded(atom1, atom2, params, pbc=None) → bool

are_hbonded(atom1, atom2, params) -> bool

schrodinger.infra.structure.connect_close_atoms(st, atoms, params, pbc=None)

connect_close_atoms(st, atoms, params) connect_close_atoms(st, atoms)

schrodinger.infra.structure.copy(arg1)Structure
schrodinger.infra.structure.copy_structure_properties(src, dest)
schrodinger.infra.structure.create_structure(number_of_atoms)Structure
schrodinger.infra.structure.extract(source_atoms)Structure

extract(source, indices) -> Structure

schrodinger.infra.structure.find_all_rings(st, max_size, max_seconds=1) → SwigRingIndicesVector

find_all_rings(st, max_size) -> SwigRingIndicesVector

schrodinger.infra.structure.find_ring_atoms(st) → SwigRingSet
schrodinger.infra.structure.find_ring_bonds(ct, max_size=0, aromatic_only=False) → std::unordered_set< schrodinger::BondIndices >

find_ring_bonds(ct, max_size=0) -> std::unordered_set< schrodinger::BondIndices > find_ring_bonds(ct) -> std::unordered_set< schrodinger::BondIndices >

schrodinger.infra.structure.find_ring_systems(st, want_spiro) → SwigRingSets
schrodinger.infra.structure.get_contacts(ct1, bs1, ct2, bs2, params, hbond_params=None, salt_bridge_params=None, pbc=None) → SwigAtomPairWithValueList

get_contacts(ct1, bs1, ct2, bs2, params, hbond_params=None, salt_bridge_params=None) -> SwigAtomPairWithValueList get_contacts(ct1, bs1, ct2, bs2, params, hbond_params=None) -> SwigAtomPairWithValueList get_contacts(ct1, bs1, ct2, bs2, params) -> SwigAtomPairWithValueList get_contacts(ct1, bs1, cell_for_ct2, bs2, params, hbond_params=None, salt_bridge_params=None) -> SwigAtomPairWithValueList get_contacts(ct1, bs1, cell_for_ct2, bs2, params, hbond_params=None) -> SwigAtomPairWithValueList get_contacts(ct1, bs1, cell_for_ct2, bs2, params) -> SwigAtomPairWithValueList get_contacts(ct, bs, params, hbond_params=None, salt_bridge_params=None, pbc=None) -> SwigAtomPairWithValueList get_contacts(ct, bs, params, hbond_params=None, salt_bridge_params=None) -> SwigAtomPairWithValueList get_contacts(ct, bs, params, hbond_params=None) -> SwigAtomPairWithValueList get_contacts(ct, bs, params) -> SwigAtomPairWithValueList

schrodinger.infra.structure.get_format_from_extension(filename) → schrodinger::FileFormat
schrodinger.infra.structure.get_hydrogen_bonds(ct1, bs1, ct2, bs2, params, input_rings1, input_rings2, pbc=None) → SwigAtomPairList

get_hydrogen_bonds(ct1, bs1, ct2, bs2, params, input_rings1, input_rings2) -> SwigAtomPairList get_hydrogen_bonds(ct, params, input_rings, pbc=None) -> SwigAtomPairList get_hydrogen_bonds(ct, params, input_rings) -> SwigAtomPairList

schrodinger.infra.structure.get_index(arg1) → MM_Index
schrodinger.infra.structure.get_pi_cation_interactions(ct, input_rings, params, pbc=None) → SwigPiCationList

get_pi_cation_interactions(ct, input_rings, params) -> SwigPiCationList get_pi_cation_interactions(ct1, atomic_bs1, rings1, ct2, atomic_bs2, rings2, params, pbc=None) -> SwigPiCationList get_pi_cation_interactions(ct1, atomic_bs1, rings1, ct2, atomic_bs2, rings2, params) -> SwigPiCationList

schrodinger.infra.structure.get_pi_pi_interactions(input_rings, params, pbc=None) → SwigPiPiInteractionList

get_pi_pi_interactions(input_rings, params) -> SwigPiPiInteractionList get_pi_pi_interactions(input_rings1, input_rings2, params, pbc=None) -> SwigPiPiInteractionList get_pi_pi_interactions(input_rings1, input_rings2, params) -> SwigPiPiInteractionList

schrodinger.infra.structure.get_salt_bridges(ct1, bs1, ct2, bs2, params, pbc=None) → SwigSaltBridgeList

get_salt_bridges(ct1, bs1, ct2, bs2, params) -> SwigSaltBridgeList get_salt_bridges(ct, bs, params, pbc=None) -> SwigSaltBridgeList get_salt_bridges(ct, bs, params) -> SwigSaltBridgeList

schrodinger.infra.structure.get_sssr(ct, pbc=None) → std::shared_ptr< schrodinger::RingList >

get_sssr(ct) -> std::shared_ptr< schrodinger::RingList > get_sssr(ct, atomic_bs, pbc=None) -> std::shared_ptr< schrodinger::RingList > get_sssr(ct, atomic_bs) -> std::shared_ptr< schrodinger::RingList >

schrodinger.infra.structure.get_workflow_action_menu(st) → schrodinger::WorkflowType
schrodinger.infra.structure.in_same_residue(arg1, arg2) → bool
schrodinger.infra.structure.in_same_structure(arg1, arg2) → bool
schrodinger.infra.structure.is_glide_pose_viewer_file(filename) → bool
schrodinger.infra.structure.mmbs_in_use(bs) → MMbool
schrodinger.infra.structure.read_workflow_menu_header(filename) → schrodinger::WorkflowType
schrodinger.infra.structure.set_workflow_action_menu(st, value)
schrodinger.infra.structure.split_structure_files(filenames, out_prefix, file_count=10, gzip=False, strategy) → SwigStringList

split_structure_files(filenames, out_prefix, file_count=10, gzip=False) -> SwigStringList split_structure_files(filenames, out_prefix, file_count=10) -> SwigStringList split_structure_files(filenames, out_prefix) -> SwigStringList

schrodinger.infra.structure.topologically_equivalent(ct1, ct2) → bool
schrodinger.infra.structure.topologically_equivalent_without_stereo(ct1, ct2) → bool