diff --git a/mordred/MolecularDistanceEdge.py b/mordred/MolecularDistanceEdge.py index da4d235..2452606 100644 --- a/mordred/MolecularDistanceEdge.py +++ b/mordred/MolecularDistanceEdge.py @@ -1,6 +1,6 @@ from six import string_types, integer_types import warnings -from numpy import prod +from numpy import prod, longdouble from ._base import Descriptor from ._graph_matrix import Valence, DistanceMatrix @@ -92,7 +92,7 @@ def calculate(self, D, V): message="overflow encountered in reduce", category=RuntimeWarning, ) - dx = prod(Dv) ** (1.0 / (2.0 * n)) + dx = prod(Dv, dtype=longdouble) ** (1.0 / (2.0 * n)) return n / (dx**2) diff --git a/pyproject.toml b/pyproject.toml index 81f4d5b..9f42653 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "mordredcommunity" -version = "2.0.4" +version = "2.0.5" authors = [{ name = "Jackson Burns", email = "jwburns@mit.edu" }] license = { text = "BSD-3-Clause" } description = "Community-Maintained Version of mordred"