schrodinger.adapter module

schrodinger::adapter C++ wrappers

class schrodinger.adapter.Canonicalize[source]
Enable = True
Disable = False
class schrodinger.adapter.Coordinates[source]
Copy = True
Ignore = False
class schrodinger.adapter.Generate2DCoordinates[source]
Enable = True
Disable = False
class schrodinger.adapter.Hydrogens[source]
Retain = False
MakeImplicit = True
exception schrodinger.adapter.InconsistentStructureError[source]

The input structure for conversion is not internally consistent

__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.

class schrodinger.adapter.LabelAtoms[source]
Enable = True
Disable = False
class schrodinger.adapter.Properties[source]
Copy = True
Ignore = False
class schrodinger.adapter.RDKitOptions

schrodinger::adapter::RDKitOptions

__init__(*args, **kwargs)

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

append()

appends another ‘this’ object

coordinates

schrodinger::adapter::RDKitOptions.coordinates

hydrogens

schrodinger::adapter::RDKitOptions.hydrogens

labelatoms

schrodinger::adapter::RDKitOptions.labelatoms

next()

returns the next ‘this’ object

properties

schrodinger::adapter::RDKitOptions.properties

sanitize

schrodinger::adapter::RDKitOptions.sanitize

stereochemistry

schrodinger::adapter::RDKitOptions.stereochemistry

class schrodinger.adapter.Sanitize[source]
Enable = True
Disable = False
class schrodinger.adapter.StereoChemistry[source]
Copy = True
Ignore = False
class schrodinger.adapter.UniqueFilter[source]
Enable = True
Disable = False
exception schrodinger.adapter.UnsupportedStructureError[source]

For structures that can’t be translated between RDKit and Schrodinger yet

__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.adapter.evaluate_smarts(st, smarts, uniquify, maxMatches=1000) → std::vector< std::vector< MM_Index,std::allocator< MM_Index > >,std::allocator< std::vector< MM_Index,std::allocator< MM_Index > > > >

evaluate_smarts(st, smarts, uniquify) -> std::vector< std::vector< MM_Index,std::allocator< MM_Index > >,std::allocator< std::vector< MM_Index,std::allocator< MM_Index > > > > evaluate_smarts(st, smarts) -> std::vector< std::vector< MM_Index,std::allocator< MM_Index > >,std::allocator< std::vector< MM_Index,std::allocator< MM_Index > > > >

schrodinger.adapter.to_rdkit(arg1, arg2) → boost::shared_ptr< RDKit::ROMol >

to_rdkit(arg1) -> boost::shared_ptr< RDKit::ROMol >

schrodinger.adapter.to_smarts(st, arg2, arg3) → std::string

to_smarts(st, arg2) -> std::string to_smarts(st) -> std::string to_smarts(st, atoms, check_connectivity=True, arg4, arg5, arg6) -> std::string to_smarts(st, atoms, check_connectivity=True, arg4, arg5) -> std::string to_smarts(st, atoms, check_connectivity=True, arg4) -> std::string to_smarts(st, atoms, check_connectivity=True) -> std::string to_smarts(st, atoms) -> std::string

schrodinger.adapter.to_smiles(st, arg2, arg3, arg4) → std::string

to_smiles(st, arg2, arg3) -> std::string to_smiles(st, arg2) -> std::string to_smiles(st) -> std::string

schrodinger.adapter.to_structure(arg1, arg2, arg3, arg4=None, arg5) → Structure

to_structure(arg1, arg2, arg3, arg4=None) -> Structure to_structure(arg1, arg2, arg3) -> Structure to_structure(arg1, arg2) -> Structure to_structure(arg1) -> Structure to_structure(arg1, arg2, arg3=None) -> Structure to_structure(arg1, arg2) -> Structure to_structure(smiles, generateCoords) -> Structure to_structure(smiles) -> Structure

schrodinger.adapter.to_structure_conformers(arg1, arg2, arg3, arg4) → std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

to_structure_conformers(arg1, arg2, arg3) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > > to_structure_conformers(arg1, arg2) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > > to_structure_conformers(arg1) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

schrodinger.adapter.weakref_proxy()

proxy(object[, callback]) – create a proxy object that weakly references ‘object’. ‘callback’, if given, is called with a reference to the proxy when ‘object’ is about to be finalized.