diff --git a/rdkit-stubs/Chem/rdDistGeom.pyi b/rdkit-stubs/Chem/rdDistGeom.pyi index 593fab0..0292b51 100644 --- a/rdkit-stubs/Chem/rdDistGeom.pyi +++ b/rdkit-stubs/Chem/rdDistGeom.pyi @@ -1,5 +1,8 @@ from typing import Any, ClassVar +from rdkit.Chem import Mol +from rdkit.Geometry import Point3D + class EmbedParameters: __instance_size__: ClassVar[int] = ... ETversion: Any @@ -38,7 +41,26 @@ def ETDG() -> Any: ... def ETKDG() -> Any: ... def ETKDGv2() -> Any: ... def ETKDGv3() -> Any: ... -def EmbedMolecule(RDKit) -> Any: ... +def EmbedMolecule( + mol: Mol, + maxAttempts: int = 0, + randomSeed: int = -1, + clearConfs: bool = True, + useRandomCoords: bool = False, + boxSizeMult: float = 2.0, + randNegEig: bool = True, + numZeroFail: int = 1, + coordMap: dict[int, Point3D] = {}, + forceTol: float = 0.001, + ignoreSmoothingFailures: bool = False, + enforceChirality: bool = True, + useExpTorsionAnglePrefs: bool = True, + useBasicKnowledge: bool = True, + printExpTorsionAngles: bool = False, + useSmallRingTorsions: bool = False, + useMacrocycleTorsions: bool = False, + ETversion: int = 1, +) -> int: ... def EmbedMultipleConfs(*args, **kwargs) -> Any: ... def GetMoleculeBoundsMatrix(RDKit) -> Any: ... def KDG() -> Any: ... diff --git a/test/test_stubs.py b/test/test_stubs.py index 229fc66..d0a6bf1 100644 --- a/test/test_stubs.py +++ b/test/test_stubs.py @@ -1,7 +1,7 @@ -from rdkit import Chem import io -from rdkit.Chem import Mol, SDWriter +from rdkit import Chem +from rdkit.Chem import Mol, SDWriter, rdDistGeom def sample_mol() -> Mol: @@ -41,6 +41,12 @@ def sdwriter(): writer.SetProps(("asdf",)) +def embed(): + mol = sample_mol() + rdDistGeom.EmbedMolecule(mol) + + def test_frob(): frob(sample_mol()) sdwriter() + embed()