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escape methane test
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lilyminium committed Oct 21, 2024
1 parent b69d026 commit a105d9b
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3 changes: 2 additions & 1 deletion openff/nagl/tests/utils/test_openff.py
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from openff.nagl.toolkits import NAGLRDKitToolkitWrapper
from openff.toolkit import RDKitToolkitWrapper
from openff.toolkit.utils.toolkit_registry import toolkit_registry_manager, ToolkitRegistry
from openff.toolkit.utils.toolkits import RDKIT_AVAILABLE
from openff.toolkit.utils.toolkits import RDKIT_AVAILABLE, OPENEYE_AVAILABLE, AMBERTOOLS_AVAILABLE
from openff.units import unit

from openff.nagl.toolkits.openff import (
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assert indices[3] == [8, 9, 10, 24, 25, 26, 27, 28, 29, 30]


@pytest.mark.skipif(not sum([OPENEYE_AVAILABLE, AMBERTOOLS_AVAILABLE]), reason="requires a charge toolkit")
def test_can_charge_methane():
# verify we can assign AM1 charges to methane
# See https://github.com/openforcefield/openff-nagl/issues/152 for more
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