schrodinger.adapter module

schrodinger::adapter C++ wrappers

class schrodinger.adapter.Canonicalize

Enable = True

Disable = False

class schrodinger.adapter.CaptureRDErrorLog

schrodinger::adapter::CaptureRDErrorLog

__init__(*args, **kwargs)

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

append()

appends another ‘this’ object

messages() → std::string

next()

returns the next ‘this’ object

class schrodinger.adapter.Coordinates

Copy = True

Ignore = False

class schrodinger.adapter.Generate2DCoordinates

Enable = True

Disable = False

class schrodinger.adapter.Hydrogens

Retain = False

MakeImplicit = True

exception schrodinger.adapter.InconsistentStructureError

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

Enable = True

Disable = False

class schrodinger.adapter.Properties

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

Enable = True

Disable = False

class schrodinger.adapter.StereoChemistry

Copy = True

Ignore = False

class schrodinger.adapter.UniqueFilter

Enable = True

Disable = False

exception schrodinger.adapter.UnsupportedStructureError

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, max_matches=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(st, options) → boost::shared_ptr< RDKit::ROMol >

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

schrodinger.adapter.to_smarts(st, isomeric_smiles, sanitize) → std::string

to_smarts(st, isomeric_smiles) -> std::string to_smarts(st) -> std::string to_smarts(st, atoms, check_connectivity=True, hydrogens, isomeric_smiles, sanitize) -> std::string to_smarts(st, atoms, check_connectivity=True, hydrogens, isomeric_smiles) -> std::string to_smarts(st, atoms, check_connectivity=True, hydrogens) -> std::string to_smarts(st, atoms, check_connectivity=True) -> std::string to_smarts(st, atoms) -> std::string

schrodinger.adapter.to_smiles(st, isomeric_smiles, canonical, sanitize) → std::string

to_smiles(st, isomeric_smiles, canonical) -> std::string to_smiles(st, isomeric_smiles) -> std::string to_smiles(st) -> std::string

schrodinger.adapter.to_structure(mol, labelatoms, properties, conformer=None, stereochemistry) → Structure

to_structure(mol, labelatoms, properties, conformer=None) -> Structure to_structure(mol, labelatoms, properties) -> Structure to_structure(mol, labelatoms) -> Structure to_structure(mol) -> Structure to_structure(mol, options, conformer=None) -> Structure to_structure(mol, options) -> Structure to_structure(smiles, generate_coords) -> Structure to_structure(smiles) -> Structure

schrodinger.adapter.to_structure_conformers(mol, labelatoms, properties, stereochemistry) → std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

to_structure_conformers(mol, labelatoms, properties) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > > to_structure_conformers(mol, labelatoms) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > > to_structure_conformers(mol) -> std::vector< schrodinger::Structure,std::allocator< schrodinger::Structure > >

schrodinger.adapter.validate_smarts(smarts)

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.