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

__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)

__init__(exc)

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

isEOF()

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