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increase float size to avoid some overflow error #12

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merged 4 commits into from
Mar 1, 2024
Merged

increase float size to avoid some overflow error #12

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4b73004
increase float size to avoid some overflow error
JacksonBurns Mar 1, 2024
54b7322
syntax error in dtype specification
JacksonBurns Mar 1, 2024
e3368cf
float128 -> longdouble to work on all platforms
JacksonBurns Mar 1, 2024
f9dd4f6
patch bump
JacksonBurns Mar 1, 2024
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4 changes: 2 additions & 2 deletions mordred/MolecularDistanceEdge.py
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Original file line number Diff line number Diff line change
@@ -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
Expand Down Expand Up @@ -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)

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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -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 = "[email protected]" }]
license = { text = "BSD-3-Clause" }
description = "Community-Maintained Version of mordred"
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