schrodinger.adapter module¶

schrodinger::adapter C++ wrappers

class schrodinger.adapter.LabelAtoms¶

Bases: object

Enable = True¶

Disable = False¶

class schrodinger.adapter.Hydrogens¶

Bases: object

AS_INPUT = 0¶

IMPLICIT = 1¶

EXPLICIT = 2¶

class schrodinger.adapter.StereoChemistry¶

Bases: object

Copy = True¶

Ignore = False¶

class schrodinger.adapter.Properties¶

Bases: object

Copy = True¶

Ignore = False¶

class schrodinger.adapter.Sanitize¶

Bases: object

Enable = True¶

Disable = False¶

class schrodinger.adapter.Canonicalize¶

Bases: object

Enable = True¶

Disable = False¶

class schrodinger.adapter.UniqueFilter¶

Bases: object

Enable = True¶

Disable = False¶

class schrodinger.adapter.Generate2DCoordinates¶

Bases: object

Enable = True¶

Disable = False¶

exception schrodinger.adapter.InconsistentStructureError¶

Bases: ValueError

The input structure for conversion is not internally consistent

__init__(*args, **kwargs)¶

args¶

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

exception schrodinger.adapter.UnsupportedStructureError¶

Bases: NotImplementedError

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

__init__(*args, **kwargs)¶

args¶

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

exception schrodinger.adapter.SMARTSParseError¶

Bases: ValueError

SMARTS pattern could not be parsed

__init__(*args, **kwargs)¶

args¶

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

schrodinger.adapter.to_smiles(st, *, strict=True, stereo=True)¶: Convert an RDKit molecule to a SMILES string

schrodinger.adapter.to_smiles_canonical_atom_order(st, *, strict=True, stereo=True)¶: Get a canonical ordering of atoms in a structure.

schrodinger.adapter.to_smarts(st, *, atoms=None, check_connectivity=True, stereo=True, hydrogens=1)¶: Convert an RDKit molecule to a SMARTS string.

schrodinger.adapter.evaluate_smarts(st, smarts, unique_sets=False)¶

schrodinger.adapter.smiles_to_3d_structure(smiles, *, require_stereo=True)¶: Convert a SMILES string to a 3D structure.