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

exception schrodinger.adapter.UnsupportedStructureError

Bases: NotImplementedError

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

exception schrodinger.adapter.SMARTSParseError

Bases: ValueError

SMARTS pattern could not be parsed

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.