#1083: Indigo Service: Indigo options support

api/http/indigo_service/indigo_http.py

@@ -99,6 +99,8 @@ def similarities(
     beta = request.data.attributes.beta
     metric = request.data.attributes.metric
 
+    service.set_indigo_options(request.data.attributes.options)
+
     compound, *_ = service.extract_compounds(source(request))
     target_pairs = targets(request)
     target_compounds = service.extract_compounds(target_pairs)
@@ -123,6 +125,8 @@ def similarities(
     response_model_exclude_unset=True,
 )
 def exact_match(request: jsonapi.MatchRequest) -> jsonapi.MatchResponse:
+    service.set_indigo_options(request.data.attributes.options)
+
     compound, *_ = service.extract_compounds(source(request))
     target_pairs = targets(request)
     target_compounds = service.extract_compounds(target_pairs)
@@ -152,6 +156,7 @@ def exact_match(request: jsonapi.MatchRequest) -> jsonapi.MatchResponse:
 def convert(
     request: jsonapi.CompoundConvertRequest,
 ) -> jsonapi.CompoundResponse:
+    service.set_indigo_options(request.data.attributes.options)
     compound, *_ = service.extract_compounds(
         compounds(request), request.data.attributes.compound.modifiers
     )
@@ -166,6 +171,7 @@ def convert(
     response_model_exclude_unset=True,
 )
 def validate(request: jsonapi.ValidationRequest) -> jsonapi.ValidationResponse:
+    service.set_indigo_options(request.data.attributes.options)
     compound, *_ = service.extract_compounds(compounds(request))
     validations = request.data.attributes.validations
     results = {}
@@ -182,6 +188,7 @@ def validate(request: jsonapi.ValidationRequest) -> jsonapi.ValidationResponse:
 def descriptors(
     request: jsonapi.DescriptorRequest,
 ) -> jsonapi.DescriptorResponse:
+    service.set_indigo_options(request.data.attributes.options)
     compound, *_ = service.extract_compounds(compounds(request))
     properties = request.data.attributes.descriptors
     results = {}
@@ -198,6 +205,7 @@ def descriptors(
 def common_bits(
     request: jsonapi.CommonBitsRequest,
 ) -> jsonapi.CommonBitsResponse:
+    service.set_indigo_options(request.data.attributes.options)
     compound, *_ = service.extract_compounds(source(request))
     target_compounds = service.extract_compounds(targets(request))
     source_fp = compound.fingerprint("sim")
@@ -212,20 +220,23 @@ def common_bits(
 def render(
     request: jsonapi.RenderRequest,
 ) -> jsonapi.RenderResponse:
-    compound, *_ = service.extract_compounds(compounds(request))
-    output_format = request.data.attributes.outputFormat
     indigo_renderer = IndigoRenderer(indigo())
+
+    output_format = request.data.attributes.outputFormat
+    options = request.data.attributes.options
+    if options:
+        output_format_option = options.get("render-output-format")
+        if output_format_option and output_format_option not in output_format:
+            raise HTTPException(
+                status_code=400, detail="Choose only one output format"
+            )
+
     indigo().setOption(
         "render-output-format", jsonapi.rendering_formats.get(output_format)
     )
-    options = request.data.attributes.options
-    if options:
-        for option, value in options.items():
-            if option == "render-output-format":
-                raise HTTPException(
-                    status_code=400, detail="Choose only one output format"
-                )
-            indigo().setOption(option, value)
+    service.set_indigo_options(options)
+
+    compound, *_ = service.extract_compounds(compounds(request))
     raw_image = indigo_renderer.renderToBuffer(compound)
     return jsonapi.make_render_response(raw_image, output_format)
 

api/http/indigo_service/indigo_tools.py

@@ -34,7 +34,6 @@ def indigo(thread_local: bool = False) -> Indigo:
         if __cur_thread.get() != ident:
             __indigo.set(Indigo())
             __cur_thread.set(ident)
-
     return __indigo.get()
 
 

api/http/indigo_service/jsonapi.py

@@ -19,7 +19,7 @@
 import base64
 import functools
 from enum import Enum
-from typing import Dict, Generic, List, Optional, TypeVar, Union
+from typing import Any, Dict, Generic, List, Optional, TypeVar, Union
 
 from fastapi import HTTPException
 from pydantic import BaseModel, conlist, validator
@@ -147,6 +147,7 @@ class CompoundObjectWithModifiers(CompoundObject):
 class CompoundModel(GenericModel, Generic[OutputFormatT]):
     compound: CompoundObjectWithModifiers
     outputFormat: OutputFormatT
+    options: Optional[Dict[str, Any]] = None
 
 
 class CompoundArrayModel(GenericModel, Generic[OutputFormatT]):
@@ -164,6 +165,7 @@ class CompoundPair(GenericModel, Generic[OutputFormatT]):
     compounds: conlist(CompoundObject, min_items=2, max_items=2)  # type: ignore # pylint: disable=line-too-long
     # fmt: on
     outputFormat: Optional[OutputFormatT]
+    options: Optional[Dict[str, Any]] = None
 
 
 CompoundRequest = Request[CompoundModelType, CompoundModel[CompoundFormat]]
@@ -265,6 +267,7 @@ class MatchModel(BaseModel):
     targets: List[CompoundObject]
     outputFormat: MatchOutputFormat
     flag: Optional[str] = "ALL"
+    options: Optional[Dict[str, Any]] = None
 
 
 MapAtomResponse = Response[MapAtomModelType, MapModel[MapAtomModel]]
@@ -328,6 +331,7 @@ class CommonBitsModelType(BaseModel):
 class CommonBitsModel(BaseModel):
     source: CompoundObject
     targets: List[CompoundObject]
+    options: Optional[Dict[str, Any]] = None
 
 
 class CommonBitsCountModel(BaseModel):
@@ -397,6 +401,7 @@ class SimilaritiesModel(BaseModel):
     metric: SimilarityMetric
     alpha: Optional[float] = 0.5
     beta: Optional[float] = 0.5
+    options: Optional[Dict[str, Any]] = None
 
     @validator("alpha", "beta")
     def tversky_factor(
@@ -455,6 +460,7 @@ class ValidationResultsModelType(BaseModel):
 class ValidationModel(BaseModel):
     compound: CompoundObject
     validations: List[Validations]
+    options: Optional[Dict[str, Any]] = None
 
 
 class ValidationResultsModel(BaseModel):
@@ -527,6 +533,7 @@ class DescriptorModelType(BaseModel):
 class DescriptorModel(BaseModel):
     compound: CompoundObject
     descriptors: List[Descriptors]
+    options: Optional[Dict[str, Any]] = None
 
 
 class DescriptorResultModelType(BaseModel):
@@ -598,7 +605,7 @@ def make_descriptor_response(
 class RenderModel(BaseModel):
     compound: CompoundObject
     outputFormat: str
-    options: Optional[Dict[str, Union[int, float, bool, str]]] = None
+    options: Optional[Dict[str, Any]] = None
 
 
 class RenderModelType(BaseModel):

api/http/indigo_service/service.py

@@ -16,7 +16,7 @@
 # limitations under the License.
 #
 
-from typing import List, Optional, Tuple, Union
+from typing import Dict, List, Optional, Tuple, Union
 
 from indigo import IndigoObject
 from indigo.inchi import IndigoInchi
@@ -25,6 +25,14 @@
 from indigo_service.indigo_tools import indigo
 
 
+def set_indigo_options(
+    options: Optional[Dict[str, Union[str, int, float, bool]]]
+) -> None:
+    if options:
+        for option, value in options.items():
+            indigo().setOption(option, value)
+
+
 def extract_compounds(
     pairs: List[Tuple[str, jsonapi.CompoundFormat]],
     modifiers: Optional[List[jsonapi.CompoundModifiers]] = None,