Describe the bug I'm trying to use evaluator to filter papers wit

Whatever's going wrong is surfacing from here: <div class="Box Box--condensed my-2

Identifiers not being parsed through evaluator about openff-evaluator HOT 2 OPEN

barmoral commented on August 26, 2024

Identifiers not being parsed through evaluator

from openff-evaluator.

Comments (2)

mattwthompson commented on August 26, 2024

I can reproduce this; there must be something different about this dataset that causes the parsing to fail in ways that the other supported properties do not. Or maybe it's not correctly being loaded as a plugin

from openff-evaluator.

mattwthompson commented on August 26, 2024

Whatever's going wrong is surfacing from here:

openff-evaluator/openff/evaluator/datasets/thermoml/thermoml.py

Line 2188 in ca084df

properties = _PureOrMixtureData.from_xml_node(node, namespace, compounds)

It can't be that all identifiers are missed, otherwise it wouldn't think everything was pure water

Here's the script I'm using to test, based on what you shared:

from openff.units import unit

from openff.evaluator.datasets import PhysicalProperty, PropertyPhase
from openff.evaluator.datasets.thermoml import thermoml_property
from openff.evaluator.datasets.thermoml.thermoml import ThermoMLDataSet
from openff.evaluator.plugins import register_default_plugins, register_external_plugins


@thermoml_property(
    "Osmotic coefficient",
    supported_phases=PropertyPhase.Liquid | PropertyPhase.Gas,
)
class OsmoticCoefficient(PhysicalProperty):
    def default_unit(cls):
        return unit.dimensionless


register_default_plugins()
register_external_plugins()

ThermoMLDataSet._from_url(
    "https://trc.nist.gov/ThermoML/10.1016/j.fluid.2006.09.025.xml"
)