Refactor OpenEye checks to only warn if installed and unlicensed

docs/releasehistory.md

@@ -14,6 +14,9 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w
 ### Bug fixes
 - [PR #1417](https://github.com/openforcefield/openff-toolkit/pull/1417): Ensure the properties dict is copied when a `Molecule` is.
 
+### Improved documentation and warnings
+- [PR #1426](https://github.com/openforcefield/openff-toolkit/pull/1426): A warning about OpenEye Toolkits being unavailable is only emitted when they are installed but the license file is not found.
+
 ## 0.11.1 Minor release forbidding loading radicals
 
 ## Behavior changes

openff/toolkit/utils/openeye_wrapper.py

@@ -13,7 +13,7 @@
 import tempfile
 from collections import defaultdict
 from functools import wraps
-from typing import TYPE_CHECKING
+from typing import TYPE_CHECKING, Optional
 
 import numpy as np
 from cachetools import LRUCache, cached
@@ -70,16 +70,19 @@ class OpenEyeToolkitWrapper(base_wrapper.ToolkitWrapper):
 
     _toolkit_name = "OpenEye Toolkit"
     _toolkit_installation_instructions = (
-        "The OpenEye toolkit requires a (free for academics) license, and can be "
-        "found at: "
-        "https://docs.eyesopen.com/toolkits/python/quickstart-python/install.html"
+        "The OpenEye Toolkits can be installed via "
+        "`conda install openeye-toolkits -c openeye`"
+    )
+    _toolkit_license_instructions = (
+        "The OpenEye Toolkits require a (free for academics) license, see "
+        "https://docs.eyesopen.com/toolkits/python/quickstart-python/license.html"
     )
     # This could belong to ToolkitWrapper, although it seems strange
     # to carry that data for open-source toolkits
-    _is_licensed = None
+    _is_licensed: Optional[bool] = None
     # Only for OpenEye is there potentially a difference between
     # being available and installed
-    _is_installed = None
+    _is_installed: Optional[bool] = None
     _license_functions = {
         "oechem": "OEChemIsLicensed",
         "oequacpac": "OEQuacPacIsLicensed",
@@ -140,24 +143,27 @@ def __init__(self):
 
         # check if the toolkit can be loaded
         if not self.is_available():
-            msg = (
-                f"The required toolkit {self._toolkit_name} is not "
-                f"available. {self._toolkit_installation_instructions}"
-            )
             if self._is_installed is False:
-                raise ToolkitUnavailableException(msg)
+                raise ToolkitUnavailableException(
+                    "OpenEye Toolkits are not installed."
+                    + self._toolkit_installation_instructions
+                )
             if self._is_licensed is False:
-                raise LicenseError(msg)
+                raise LicenseError(
+                    "The OpenEye Toolkits are found to be installed but not licensed and "
+                    + "therefore will not be used.\n"
+                    + self._toolkit_license_instructions
+                )
 
         from openeye import __version__ as openeye_version
 
         self._toolkit_version = openeye_version
 
     @classmethod
-    def _check_licenses(cls):
+    def _check_licenses(cls) -> bool:
         """Check license of all known OpenEye tools. Returns True if any are found
-        to be licensed, False if any are not."""
-        for (tool, license_func) in cls._license_functions.items():
+        to be licensed, False if all are not."""
+        for tool, license_func in cls._license_functions.items():
             try:
                 module = importlib.import_module("openeye." + tool)
             except (ImportError, ModuleNotFoundError):
@@ -192,6 +198,11 @@ def is_available(cls):
                         importlib.import_module("openeye." + tool)
                     except (ImportError, ModuleNotFoundError):
                         cls._is_installed = False
+            if cls._is_installed:
+                if cls._is_licensed:
+                    cls._is_available = True
+                else:
+                    cls._is_available = False
             cls._is_available = cls._is_installed and cls._is_licensed
         return cls._is_available
 

openff/toolkit/utils/toolkit_registry.py

@@ -12,6 +12,7 @@
 from openff.toolkit.utils.builtin_wrapper import BuiltInToolkitWrapper
 from openff.toolkit.utils.exceptions import (
     InvalidToolkitError,
+    LicenseError,
     ToolkitUnavailableException,
 )
 from openff.toolkit.utils.openeye_wrapper import OpenEyeToolkitWrapper
@@ -162,24 +163,19 @@ def register_toolkit(self, toolkit_wrapper, exception_if_unavailable=True):
         if isinstance(toolkit_wrapper, type):
             try:
                 toolkit_wrapper = toolkit_wrapper()
+
+            # This exception can be raised by OpenEyeToolkitWrapper
+            except LicenseError as license_exception:
+                if exception_if_unavailable:
+                    raise ToolkitUnavailableException(license_exception.msg)
+                else:
+                    logger.warning(license_exception)
             except ToolkitUnavailableException:
                 msg = "Unable to load toolkit '{}'. ".format(
                     toolkit_wrapper._toolkit_name
                 )
                 if exception_if_unavailable:
                     raise ToolkitUnavailableException(msg)
-                else:
-                    if "OpenEye" in msg:
-                        msg += (
-                            "The Open Force Field Toolkit does not require the OpenEye Toolkits, and can "
-                            "use RDKit/AmberTools instead. However, if you have a valid license for the "
-                            "OpenEye Toolkits, consider installing them for faster performance and additional "
-                            "file format support: "
-                            "https://docs.eyesopen.com/toolkits/python/quickstart-python/linuxosx.html "
-                            "OpenEye offers free Toolkit licenses for academics: "
-                            "https://www.eyesopen.com/academic-licensing"
-                        )
-                    logger.warning(f"Warning: {msg}")
                 return
 
         # Add toolkit to the registry.