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| from smolagents import CodeAgent,DuckDuckGoSearchTool, OpenAIServerModel,load_tool,tool | |
| import datetime | |
| import requests | |
| import pytz | |
| import yaml | |
| from tools.final_answer import FinalAnswerTool | |
| from jaqpot_python_sdk.jaqpot_api_client import JaqpotApiClient | |
| import os | |
| import base64 | |
| from Gradio_UI import GradioUI | |
| from pubchempy import get_compounds | |
| LANGFUSE_PUBLIC_KEY=os.environ["LANGFUSE_PUBLIC_KEY"] | |
| LANGFUSE_SECRET_KEY=os.environ["LANGFUSE_SECRET_KEY"] | |
| LANGFUSE_AUTH=base64.b64encode(f"{LANGFUSE_PUBLIC_KEY}:{LANGFUSE_SECRET_KEY}".encode()).decode() | |
| os.environ["OTEL_EXPORTER_OTLP_ENDPOINT"] = "https://cloud.langfuse.com/api/public/otel" # EU data region | |
| os.environ["OTEL_EXPORTER_OTLP_HEADERS"] = f"Authorization=Basic {LANGFUSE_AUTH}" | |
| from opentelemetry.sdk.trace import TracerProvider | |
| from openinference.instrumentation.smolagents import SmolagentsInstrumentor | |
| from opentelemetry.exporter.otlp.proto.http.trace_exporter import OTLPSpanExporter | |
| from opentelemetry.sdk.trace.export import SimpleSpanProcessor | |
| trace_provider = TracerProvider() | |
| trace_provider.add_span_processor(SimpleSpanProcessor(OTLPSpanExporter())) | |
| SmolagentsInstrumentor().instrument(tracer_provider=trace_provider) | |
| jaqpot = JaqpotApiClient() | |
| possible_qsar_guids = [{"key":"111bb39c-c97c-4f54-b1de-327a230a8a0c","value":"Water Solubility (fragments) (EPISUITE)"},{"key":"c8055d19-f4f0-4de9-8a5d-558d56d3b593","value":"VEGA - Water solubility model (IRFMN)"},{"key":"a622f86b-c8db-4bcf-8a2e-af849bd1aa2e","value":"Water Solubility (EPISUITE)"},{"key":"0fc38150-da93-4cb5-be5c-199d6c5b8944","value":"(Q) Acidic pKa (Chemaxon)"},{"key":"f6aec718-ec82-4acb-96a9-7eeb6bdc2a10","value":"Basic pKa (OASIS Regression)"},{"key":"b55d4312-7982-4fec-9f78-ce7c03e83252","value":"Acidic pKa (OASIS Consensus)"},{"key":"a05eaaa2-958c-4135-872f-041145d2a2a4","value":"Acidic pKa (OASIS Regression)"},{"key":"eefcdc4e-242c-4083-8fb2-f76efe87a5a8","value":"Acidic pKa (OASIS Electric)"},{"key":"c377150b-77ae-4f99-be14-357b85dd8d1f","value":"(Q) Basic pKa (Chemaxon)"},{"key":"5f7a33c0-b694-4265-9fd5-ef0ba5e47d9d","value":"Amino acids pKa (OASIS Regression)"},{"key":"af9e50f6-2095-4a4b-aab9-9218d491a705","value":"Impact sensitivity of nitroaliphatic compounds"},{"key":"e2968688-dd4d-4b27-a603-56f83449b3a3","value":"Selected Vapor Pressure (EPISUITE)"},{"key":"c6177a62-f75b-4a1d-a69d-1e078b4109f0","value":"Subcooled liquid Vapor Pressure (EPISUITE)"},{"key":"567d4df5-9979-4ae6-909b-120347ddf7f5","value":"Vapor Pressure (Mackay Method) (EPISUITE)"},{"key":"185c398c-22cc-4577-bd1a-a6ce6c81d0b6","value":"VEGA - Vapour Pressure (CONCERT/Kode)"},{"key":"382389d0-ac69-4543-b69b-f65040d941e1","value":"Vapor Pressure (Antoine Method) (EPISUITE)"},{"key":"6bfe3c72-dff2-4e37-b5a1-ffa9a1a111d1","value":"Vapor Pressure (Modified Grain Method) (EPISUITE)"},{"key":"e898dfa3-28ac-4a89-9032-deff475db152","value":"Boiling Point Adapted Stein and Brown Method (EPISUITE)"},{"key":"aaea1ad1-a0db-1fb2-290a-6b5f52f049b2","value":"ECOSAR: EARTHWORM 14 d LC50 Mortality"},{"key":"68f2567f-71db-478e-adf6-39360aa00f59","value":"VEGA - Bee acute toxicity model (KNN-IRFMN)"},{"key":"616f7a34-2fcd-4623-91de-d2a1c17c9122","value":"VEGA - Earthworm Toxicity (CONCERT)"},{"key":"e5271d1b-910a-4e7a-a4c2-31225ff2d9b7","value":"VEGA - Sludge Classification Toxicity model (ProtoQSAR-Combase)"},{"key":"127eb543-2408-4a9b-b110-7456918279e7","value":"VEGA - Sludge (EC50) Toxicity model (ProtoQSAR-Combase)"},{"key":"41927145-a60e-4b32-a201-a220411c4d06","value":"VEGA - Fish Acute (LC50) Toxicity model (IRFMN)"},{"key":"5e9d7a1e-b0dc-4eb7-a8c0-622cc97c1758","value":"VEGA - Algae Acute (EC50) Toxicity model (IRFMN)"},{"key":"26cb5dca-78d8-dc9b-0007-373280b78019","value":"ECOSAR: GREEN ALGAE ChV"},{"key":"934036e4-c346-4aca-aec3-dc3ae1c85980","value":"VEGA - Fish Acute (LC50) Toxicity model (NIC)"},{"key":"b3d3b207-cef1-fb5b-4a44-60d5371e413c","value":"ECOSAR: DAPHNIA ChV"},{"key":"2c81aac2-5fb7-415b-bffe-8d9ed85a4e49","value":"VEGA - MOA pesticide classification (IRFMN)"},{"key":"c0480dd9-3959-1866-5a3c-19b21c905034","value":"ECOSAR: FISH ChV"},{"key":"9c92bfa8-a740-4feb-ac9f-c6a8aa3c430c","value":"Daphnia magna 48h EC50 - Danish QSAR DB Leadscope model"},{"key":"1fecb43b-6a02-4d85-96c9-c06b339e8ab7","value":"M1 - LC50 - Pimephales promelas (fathead minnow)"},{"key":"894921a0-0a35-e50c-071d-e56f257cb590","value":"ECOSAR: MYSID (SW) 96 h LC50 Mortality"},{"key":"f1ca5092-2653-493a-8424-bf2a1225ed43","value":"VEGA - Zebrafish embryo AC50 (IRFMN-CORAL)"},{"key":"ee50b7da-3007-4f22-8e15-48af6cfcb3a8","value":"ECOSAR: ALGAE ChV"},{"key":"e213c53b-7e92-4807-9deb-edadc4f98b2f","value":"VEGA - Fish Acute (LC50) Toxicity model (KNN-Read-Across)"},{"key":"e6a7660e-900d-83be-6479-58cd31e025b1","value":"ECOSAR: DAPHNIA 48 h LC50 Mortality"},{"key":"1c88a6a2-f966-243e-158f-7aaf5020879b","value":"ECOSAR: GREEN ALGAE 96 h EC50 Growth"},{"key":"4625dd91-fea6-4925-aa2c-70ef3c998b28","value":"KATE2020 - Algae 72h EC50"},{"key":"96cb4fe7-bc6d-4bb8-930f-df1a20cc145b","value":"VEGA - Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN)"},{"key":"eb9d9e00-5df0-4d19-9f4d-40f5fe5341d9","value":"VEGA - Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase)"},{"key":"c9a2de76-9ea1-b587-6ca7-2946b6689f27","value":"ECOSAR: INVERTEBRATE ChV"},{"key":"8cfbfd07-c7b7-cccd-2ad0-c25ca0a3d55a","value":"ECOSAR: INVERTEBRATES (SW) 96 h LC50 Mortality"},{"key":"a31d4e97-0a1c-4cbc-bd62-10e9d72c5888","value":"KATE2020 - Fish 96h LC50"},{"key":"b9e0dc6e-7e44-7ef7-69f0-985a37221f15","value":"ECOSAR: MYSID 96 h LC50 Mortality"},{"key":"6ece9151-0207-441c-8862-bd3abb5cf8c7","value":"VEGA - Daphnia Magna Acute (EC50) Toxicity model (IRFMN)"},{"key":"cdefd3f3-5bb4-4285-a302-a1b424521b7b","value":"Photoinduced toxicity of PAHs"},{"key":"af3551f8-0257-8ed1-a0e7-d3d46cf6b4c5","value":"ECOSAR: MYSID SHRIMP 96 h LC50 Mortality"},{"key":"1b658b5c-8d2f-fdd3-e5a0-4d1d5c76cda8","value":"ECOSAR: LEMNA GIBBA 96 h EC50"},{"key":"eaecae22-11d4-403f-aaf4-db7020633c86","value":"Daphnia magna 48h EC50 - Danish QSAR DB battery model"},{"key":"e5cdd1e6-1b43-dbee-18ab-122c14bc9561","value":"ECOSAR: MYSID SHRIMP (SW) 96 h LC50 Mortality"},{"key":"800b5302-fb43-43e0-9cfb-58d789696685","value":"KATE2020 - Fish ELS NOEC"},{"key":"18975284-5bd1-44b5-8b58-31451a308068","value":"Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB Leadscope model"},{"key":"0bc7d2aa-9288-3028-84e2-e51f7b8e02ba","value":"ECOSAR: MYSID SHRIMP (SW) ChV"},{"key":"dadbe927-3326-4e22-8489-f37c2a8a4cc1","value":"VEGA - Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase)"},{"key":"33c41f8e-1c5a-43db-9089-3e2a236b895b","value":"Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB SciQSAR model"},{"key":"18d757a3-4ea7-457a-94d1-f8840e32b41d","value":"VEGA - Guppy LC50 model (KNN-IRFMN)"},{"key":"0502e196-f736-42cb-bbe1-833d5efa5273","value":"M2 - LC50 - Pimephales promelas (fathead minnow)"},{"key":"35ced7f6-b7b4-4f9b-9db4-9e9eeae4d402","value":"VEGA - Daphnia Magna LC50 48h (EPA)"},{"key":"3df0209b-23d0-2469-98e3-13fab13a030e","value":"ECOSAR: MYSID ChV"},{"key":"f9e4594d-4303-3c2e-cae5-a57589fba82d","value":"ECOSAR: MYSID (SW) ChV"},{"key":"f229dd14-07d6-e453-3fb8-cea52dbb5f2d","value":"ECOSAR: INVERTEBRATES (SW) ChV"},{"key":"331fb308-3810-4d5e-8521-8274bee98671","value":"Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model"},{"key":"cfbc2235-1372-44d9-9734-c8795d437591","value":"ECOSAR: FISH (SW) 96 h LC50 Mortality"},{"key":"41dd369b-0b4e-42cd-8e5b-68aa00178bc3","value":"VEGA - Fathead Minnow LC50 model (KNN-IRFMN)"},{"key":"23797e8a-4c0e-4542-9fdb-4e769e6c9b98","value":"VEGA - Algae Chronic (NOEC) Toxicity model (IRFMN)"},{"key":"e2380607-58dc-5363-bc1e-f3a5510943fc","value":"ECOSAR: FISH 14 d LC50 Mortality"},{"key":"a2029ec9-dc8a-708a-02ec-ff11b86488ea","value":"ECOSAR: FISH (SW) ChV"},{"key":"1ddfc8bc-e8ef-4a2c-b2e5-f38ac41f05f3","value":"VEGA - Fish Chronic (NOEC) Toxicity model (IRFMN)"},{"key":"19e369d4-129a-4c97-ade4-ead490bd0509","value":"KATE2020 - Daphnid 48h EC50"},{"key":"fd20442b-e70b-441e-9ebd-3b304e189c40","value":"Daphnia magna 48h EC50 - Danish QSAR DB SciQSAR model"},{"key":"1ff2e28e-32af-4609-a07b-5ea1a0766ab7","value":"VEGA - Fish Acute (LC50) Toxicity model (IRFMN-Combase)"},{"key":"7b65a29d-927e-1bd9-cbcc-9b9d645e9a19","value":"ECOSAR: GREEN ALGAE 96 h EC50"},{"key":"fa6e6841-4faa-45e2-9566-49adc10b7b6d","value":"VEGA - Fish Acute (LC50) Toxicity classification (SarPy-IRFMN)"},{"key":"3abb1428-a69e-4c88-a662-ba7ce722eda9","value":"Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB battery model"},{"key":"87599f30-7ed2-4db7-b396-80f9f3c09fa8","value":"VEGA - Algae Classification Toxicity model (ProtoQSAR-Combase)"},{"key":"b77ceb47-a0bd-1cdd-798a-52eca641bc98","value":"ECOSAR: ALGAE 72 h EC50"},{"key":"b74635c0-085d-46fc-abbd-d187064a31f8","value":"M4 - LC50 - Pimephales promelas (fathead minnow)"},{"key":"ffd13b83-19ed-4108-8b2b-e04c4dd125e0","value":"VEGA - Fathead Minnow LC50 96h (EPA)"},{"key":"67079cdd-9d29-42bd-83df-aff826541ab7","value":"VEGA - Daphnia Magna LC50 48h (DEMETRA)"},{"key":"1cdf9a38-9c93-4f72-8593-bdb49f11a755","value":"Fathead minnow 96h LC50 - Danish QSAR DB battery model"},{"key":"bc33b29c-d232-458e-9622-89776f2dd2e9","value":"KATE2020 - Algae 72h NOEC"},{"key":"e5e2dab3-ae15-254b-d7a8-5e2c210c2175","value":"ECOSAR: FISH 96 h LC50 Mortality"},{"key":"af2eea6f-5c36-271d-619b-3deb035ad125","value":"ECOSAR: ALGAE 96 h EC50 Growth"},{"key":"43804196-6507-4141-9126-7812e1b2bb27","value":"VEGA - MOA fish toxicity classification (EPA T.E.S.T.)"},{"key":"2c5b2fc2-44aa-468e-a7fc-eebd1ca1e587","value":"Fathead minnow 96h LC50 - Danish QSAR DB Leadscope model"},{"key":"c0109778-3b84-4311-834a-c97c94f75244","value":"M3 - LC50 - Pimephales promelas (fathead minnow)"},{"key":"34e20f93-ab15-45d9-8ad3-7c508af317ac","value":"KATE2020 - Daphnid 21d NOEC"},{"key":"3f15a3e4-3a32-40f2-b9de-e9d9a2308e37","value":"Half-Life (Model River) (EPISUITE)"},{"key":"76e54fa7-c23a-4462-8ec1-af3d68804f33","value":"Half-Life (Model Lake) (EPISUITE)"},{"key":"e4296a17-76a4-4099-8172-8e7d0590d393","value":"VEGA - Air Half-Life (IRFMN-CORAL)"},{"key":"95a49995-2ed8-475d-a905-b2bd9c94c751","value":"Henrys Law Constant (Bond Method) (EPISUITE)"},{"key":"6d4090a2-4186-472b-95cb-2ca3130834dc","value":"Henrys Law Constant (Group Method) (EPISUITE)"},{"key":"a0b6bf41-5f5d-4813-ab48-c2e03b8e60c0","value":"Kb Half-Life at pH 8 (EPISUITE)"},{"key":"1305c2f3-d468-4755-8de4-808c4bf0265c","value":"VEGA - Hydrolysis (IRFMN-CORAL)"},{"key":"3d2c8ae5-8ed0-401e-ba23-6f4418ef4736","value":"Total Kb (EPISUITE)"},{"key":"a51c3afb-5e75-46f4-9443-1ac1d056f81a","value":"Kb Half-Life at pH 7 (EPISUITE)"},{"key":"9cb95fa7-23b1-44da-a9ad-5572b8a105df","value":"OVERALL OZONE Half-life"},{"key":"2a541a5b-8fb0-4c8d-aee5-34e249f0abb4","value":"OVERALL OH rate constant (EPISUITE)"},{"key":"43584d7c-3f22-47b1-9bca-8c2a2890a378","value":"OVERALL OH Half-life (EPISUITE)"},{"key":"de434d29-b63d-40de-bcd7-dd0ab51b0ff9","value":"OVERALL OZONE rate constant (EPISUITE)"},{"key":"eeb91127-f5ba-46eb-acc7-95baf0174029","value":"STP FM (Total removal) (EPISUITE)"},{"key":"f4da7814-ae4e-4054-94cb-cd00ed4ac9a4","value":"STP FM (Total biodegradation) (EPISUITE)"},{"key":"c56c1dfd-d75b-48d5-8fc5-8e7ca8ebc311","value":"VEGA - Persistence (sediment) quantitative model (IRFMN)"},{"key":"dc35f380-4ef1-496d-9375-84f077e61255","value":"VEGA - Persistence (water) model (IRFMN)"},{"key":"d4eefe3f-45f0-498a-96f6-9b42fae26a8b","value":"VEGA - Persistence (sediment) model (IRFMN)"},{"key":"b19a3738-0465-4473-bfea-9792698da139","value":"VEGA - Persistence (water) quantitative model (IRFMN)"},{"key":"72dd9f8c-dd69-41b5-854c-1aa422a6e371","value":"VEGA - Ready Biodegradability model (IRFMN)"},{"key":"02fe99cf-6b50-4176-97ac-7aa2a61bca30","value":"BioHC Half-Life (EPISUITE)"},{"key":"e737e63f-75b6-44d0-81f4-67aa18fef3c0","value":"Ready Biodegradability Prediction (EPISUITE)"},{"key":"23ded23c-3538-4af6-9dfc-cbdc08f05dbc","value":"Not ready biodegradability (POS=Not Ready) - Danish QSAR DB SciQSAR model"},{"key":"f39a191f-7916-4ca5-865d-743d0336da44","value":"Biowin5 (MITI Linear Biodeg Probability) (EPISUITE)"},{"key":"2d4709aa-02d2-4c9d-9771-de3e49438f24","value":"Biowin7 (Anaerobic Linear Biodeg Prob) (EPISUITE)"},{"key":"f1b29404-af2f-4186-87c6-2c17cc050435","value":"Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE)"},{"key":"c2fb5684-dc8e-4071-bccd-8682b035e935","value":"System-Integrated Model (HC-BioSIM)"},{"key":"d342928e-6b14-430b-bc95-a1ce090a18af","value":"Biowin2 (Non-Linear Biodeg Probability) (EPISUITE)"},{"key":"9c47406d-7372-40c8-bf82-5cc86aa8e472","value":"Not ready biodegradability - Danish QSAR DB battery model"},{"key":"7876b7a9-494b-440c-aa11-4621032178da","value":"Biowin4 (Survey Model - Primary Biodeg) (EPISUITE)"},{"key":"412eccdf-6b1c-4954-a6c9-640428ec53f1","value":"Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE)"},{"key":"8d694a3a-16a8-4500-9c12-41a14672884c","value":"Not ready biodegradability - Danish QSAR DB CASE Ultra model"},{"key":"28970c26-efa8-41ed-adbb-ff751e8bff01","value":"Not ready biodegradability - Danish QSAR DB Leadscope model"},{"key":"2b18d26f-5448-48ba-a0a9-9b445fab0d12","value":"Biowin1 (Linear Biodeg Probability) (EPISUITE)"},{"key":"0e2788dc-969c-448c-a151-149138fd32d9","value":"VEGA - Persistence (soil) model (IRFMN)"},{"key":"2292b765-55ba-4776-bf60-1187dae090fd","value":"VEGA - Persistence (soil) quantitative model (IRFMN)"},{"key":"8215ff87-71d6-4e43-83ea-e48def88a06b","value":"Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB battery model"},{"key":"436cb0f1-4d79-4597-ac74-495cf38b0ae9","value":"Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"22a9b996-a71c-4f3a-a752-0c1205c09eb1","value":"VEGA - Estrogen Receptor-mediated effect (IRFMN-CERAPP)"},{"key":"8d5dec9a-fb3e-4e3e-bdf4-02c5633701e7","value":"Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB battery model"},{"key":"3846de5d-cf1b-45f4-9476-88a7c005c153","value":"Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"53582332-9126-4f7a-9169-b5cd9f5746e4","value":"VEGA - Endocrine Disruptor activity screening (IRFMN)"},{"key":"6ecc55b8-cfde-4e91-ac78-13609e1d1168","value":"VEGA - Thyroperoxidase Inhibitory Activity (OBERON)"},{"key":"4fc70e4d-10ac-46c8-b8ee-e91f626cb8f6","value":"Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"aa86909f-af28-4a88-9947-86120c37a312","value":"Thyroid Receptor β Binding (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"4dff3718-4c9a-4d07-8632-00cdf7e7a595","value":"Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"e78ad56c-945c-40a8-8320-c51c54a20eec","value":"Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB Leadscope model"},{"key":"14d72058-9def-479b-a6e7-4aca07429db0","value":"Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"ea33a302-537d-4fad-b33f-de11dd218b21","value":"Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"19044aea-d9ed-4f0d-9629-bb0fae20b18c","value":"VEGA - Thyroid Receptor Beta effect (NRMEA)"},{"key":"526920e1-c9ab-4501-8b25-13ca3b341fae","value":"Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"ee5460df-018b-4967-aaef-f2c078bd1a6d","value":"Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"4156f266-b55d-4cb9-b5b3-980f1e07cd68","value":"Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB Leadscope model"},{"key":"cdc5f9c5-56e2-458f-a6ca-4753345e4ff5","value":"Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB Leadscope model"},{"key":"2d396fc4-3d33-4795-a289-7e45c921c627","value":"VEGA - Aromatase activity model (IRFMN)"},{"key":"9b854fbb-0172-4d1b-a9a2-66034c4d7bd0","value":"Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"26295ed6-8ee2-47d7-a6e2-77d96aa098c8","value":"Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"324856af-e295-45c8-9116-e2fc6723634a","value":"Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"c128e0bb-e326-4bc0-9cec-b8abd01e0bcd","value":"Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB battery model"},{"key":"f0fedc45-292c-42b0-b8cb-e7c692151f92","value":"VEGA - Thyroid Receptor Alpha effect (NRMEA)"},{"key":"38ba45e5-1cde-4500-9e23-7690c72e5953","value":"VEGA - Aromatase activity model (TOX21)"},{"key":"4cea4b42-1631-492b-ad36-1c5420dbf1b8","value":"Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB Leadscope model"},{"key":"00d21e8a-7632-4279-ae8b-cf9d4d5f0f45","value":"VEGA - Androgen Receptor-mediated effect (IRFMN-COMPARA)"},{"key":"4dc67e74-953f-4ee6-8bd3-e55d9c886e16","value":"Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB battery model"},{"key":"e1a651d3-b815-40c6-b4c7-7f5334a62b62","value":"VEGA - Estrogen Receptor Relative Binding Affinity model (IRFMN)"},{"key":"704d95dd-902b-4c88-883f-7f32ba8bc78d","value":"Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB SciQSAR model"},{"key":"c6ce4f63-08eb-46ae-90f1-cf8b59edd40a","value":"Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB Leadscope model"},{"key":"618c9796-1402-4c15-8eaf-b9d74c1a99b3","value":"Estrogen Receptor α Activation (Human in vitro) - 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Danish QSAR DB battery model"},{"key":"d91ec923-da97-4bab-95a4-0e07f51dbbab","value":"Ashby Structural Alerts - Danish QSAR DB SciQSAR model"},{"key":"a765be17-bf24-4497-85e7-c07712dfb08f","value":"Sister Chromatid Exchange in Mouse Bone Marrow Cells - Danish QSAR DB Leadscope model"},{"key":"d309058f-b2b3-441c-ae84-3fe2a3c148eb","value":"Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB CASE Ultra model"},{"key":"0e999ed6-5ed4-4b1f-9f34-8321782b69e9","value":"Ames test in S. typhimurium (in vitro) - Danish QSAR DB battery model"},{"key":"1d42e27f-2e37-46e6-bab3-76752869d60e","value":"Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db SciQSAR model"},{"key":"80f39253-5987-4ba1-9a06-d4504b3988b9","value":"Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB CASE Ultra model"},{"key":"7f35a30c-e929-4c4a-b2b1-882efffe1609","value":"Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB battery model"},{"key":"ebd9cb06-7279-44a5-ad7b-9a7f6a0c3802","value":"Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - Danish QSAR DB Leadscope model"},{"key":"23e9216d-69b5-433b-b1ab-02f4e24f3fd9","value":"Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB CASE Ultra model"},{"key":"8d6ff825-d774-42a8-99b9-efbdb468f7e3","value":"Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB Leadscope model"},{"key":"05935271-21a5-4794-94b8-fdb904f3ce2e","value":"Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db CASE Ultra model"},{"key":"e4356698-c6a8-4e38-95f7-44c790ce9d79","value":"Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db CASE Ultra model"},{"key":"01a2bc45-f51c-4c72-ae20-ec6e21fd20a1","value":"Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db battery model"},{"key":"d05c14bc-af5c-4f25-891b-87ae78a29aa7","value":"Ashby Structural Alerts - Danish QSAR DB battery model"},{"key":"cb1ce7fe-4d12-45e1-9210-46f5b6d9c751","value":"Comet Assay in Mouse - Danish QSAR DB battery model"},{"key":"b16efd7b-a6cf-491d-a517-d6dc31ee0da6","value":"Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB Leadscope model"},{"key":"13b4fb2a-d0ab-40aa-8028-eee03508d3ee","value":"Comet Assay in Mouse - Danish QSAR DB CASE Ultra model"},{"key":"451c2a16-6c4c-4013-b9be-3e09023d0bb9","value":"Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB Leadscope model"},{"key":"525a4569-dde2-478d-968d-5f6f1e7d4574","value":"Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB Leadscope model"},{"key":"a2734343-7eee-4b79-a37b-348732c8b43f","value":"Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB SciQSAR model"},{"key":"aacaca74-8e21-4c56-aca2-5f7b2b7413c6","value":"Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB SciQSAR model"},{"key":"76674233-021f-40b4-b8cc-804f723b7f60","value":"Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db battery model"},{"key":"724936ce-90ff-4393-a864-7bce04f3bf3d","value":"Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB SciQSAR model"},{"key":"3dfa83b9-089b-4659-a9ce-37c7d42242a6","value":"Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db CASE Ultra model"},{"key":"479d3c50-eca5-48c8-93da-eb7d85130666","value":"Dominant Lethal Mutations in Rodents - Danish QSAR DB Leadscope model"},{"key":"7d8932eb-9fb8-45af-92a0-e7dc11e5b2a1","value":"VEGA - In vivo Micronucleus activity (IRFMN)"},{"key":"249fd511-d84e-4502-9d47-6c4076db6917","value":"VEGA - Skin Permeation (LogKp) model (Ten Berge)"},{"key":"de9a6f5b-6a39-4677-9ec5-9a0a81d60429","value":"VEGA - Skin Permeation (LogKp) model (Potts and Guy)"},{"key":"6ab04118-e051-4ecd-a920-da31d6572f91","value":"VEGA - Plasma Protein Binding - sqFU (CORAL)"},{"key":"fa5b0f2e-1770-421c-9565-dfd9e4b54ddd","value":"VEGA - Plasma Protein Binding - LogK (IRFMN)"},{"key":"bd99390e-49a9-4dea-a30c-1506c7869aa9","value":"VEGA - Total body elimination half-life (QSARINS)"},{"key":"5c3f66d1-debc-4f38-93a6-051390828603","value":"VEGA - P-Glycoprotein activity model (NIC)"},{"key":"0e23306d-e68d-4e1d-a233-8d9cc47fc713","value":"VEGA - Adipose tissue - blood model (INERIS)"}] | |
| def retrieve_smiles_tool(compound_name: str) -> str | None: | |
| """Retrieve the SMILES from a compound name using the pubchempy and the pubchem API. | |
| Args: | |
| compound_name: The compound name to retrieve the SMILES from described in natural language. | |
| """ | |
| compounds = get_compounds(compound_name, namespace='name') | |
| if compounds: | |
| compound = compounds[0] | |
| return compound.isomeric_smiles | |
| else: | |
| print(f"No compounds found for {compound_name}.") | |
| return None | |
| def qsartoolbox_get_property_value_tool(smiles:str, qsartoolbox_qsar_model: str)-> str | None: | |
| """This machine learning model serves as an interface for the QSAR Toolbox API, | |
| allowing users to input SMILES strings and select a QSAR model to generate predictive values for various properties. | |
| It returns a json that contains the value, the domain of applicability of the model and the units that qsar toolbox returns. | |
| Present all of those to the user | |
| Args: | |
| smiles: a smiles formula | |
| qsartoolbox_qsar_model: The model that the user has requested extracted by the prompt of the user. Can be one of those values: | |
| "Water Solubility (fragments) (EPISUITE)", | |
| "VEGA - Water solubility model (IRFMN)", | |
| "Water Solubility (EPISUITE)", | |
| "(Q) Acidic pKa (Chemaxon)", | |
| "Basic pKa (OASIS Regression)", | |
| "Acidic pKa (OASIS Consensus)", | |
| "Acidic pKa (OASIS Regression)", | |
| "Acidic pKa (OASIS Electric)", | |
| "(Q) Basic pKa (Chemaxon)", | |
| "Amino acids pKa (OASIS Regression)", | |
| "Impact sensitivity of nitroaliphatic compounds", | |
| "Selected Vapor Pressure (EPISUITE)", | |
| "Subcooled liquid Vapor Pressure (EPISUITE)", | |
| "Vapor Pressure (Mackay Method) (EPISUITE)", | |
| "VEGA - Vapour Pressure (CONCERT/Kode)", | |
| "Vapor Pressure (Antoine Method) (EPISUITE)", | |
| "Vapor Pressure (Modified Grain Method) (EPISUITE)", | |
| "Boiling Point Adapted Stein and Brown Method (EPISUITE)", | |
| "ECOSAR: EARTHWORM 14 d LC50 Mortality", | |
| "VEGA - Bee acute toxicity model (KNN-IRFMN)", | |
| "VEGA - Earthworm Toxicity (CONCERT)", | |
| "VEGA - Sludge Classification Toxicity model (ProtoQSAR-Combase)", | |
| "VEGA - Sludge (EC50) Toxicity model (ProtoQSAR-Combase)", | |
| "VEGA - Fish Acute (LC50) Toxicity model (IRFMN)", | |
| "VEGA - Algae Acute (EC50) Toxicity model (IRFMN)", | |
| "ECOSAR: GREEN ALGAE ChV", | |
| "VEGA - Fish Acute (LC50) Toxicity model (NIC)", | |
| "ECOSAR: DAPHNIA ChV", | |
| "VEGA - MOA pesticide classification (IRFMN)", | |
| "ECOSAR: FISH ChV", | |
| "Daphnia magna 48h EC50 - Danish QSAR DB Leadscope model", | |
| "M1 - LC50 - Pimephales promelas (fathead minnow)", | |
| "ECOSAR: MYSID (SW) 96 h LC50 Mortality", | |
| "VEGA - Zebrafish embryo AC50 (IRFMN-CORAL)", | |
| "ECOSAR: ALGAE ChV", | |
| "VEGA - Fish Acute (LC50) Toxicity model (KNN-Read-Across)", | |
| "ECOSAR: DAPHNIA 48 h LC50 Mortality", | |
| "ECOSAR: GREEN ALGAE 96 h EC50 Growth", | |
| "KATE2020 - Algae 72h EC50", | |
| "VEGA - Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN)", | |
| "VEGA - Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase)", | |
| "ECOSAR: INVERTEBRATE ChV", | |
| "ECOSAR: INVERTEBRATES (SW) 96 h LC50 Mortality", | |
| "KATE2020 - Fish 96h LC50", | |
| "ECOSAR: MYSID 96 h LC50 Mortality", | |
| "VEGA - Daphnia Magna Acute (EC50) Toxicity model (IRFMN)", | |
| "Photoinduced toxicity of PAHs", | |
| "ECOSAR: MYSID SHRIMP 96 h LC50 Mortality", | |
| "ECOSAR: LEMNA GIBBA 96 h EC50", | |
| "Daphnia magna 48h EC50 - Danish QSAR DB battery model", | |
| "ECOSAR: MYSID SHRIMP (SW) 96 h LC50 Mortality", | |
| "KATE2020 - Fish ELS NOEC", | |
| "Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB Leadscope model", | |
| "ECOSAR: MYSID SHRIMP (SW) ChV", | |
| "VEGA - Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase)", | |
| "Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB SciQSAR model", | |
| "VEGA - Guppy LC50 model (KNN-IRFMN)", | |
| "M2 - LC50 - Pimephales promelas (fathead minnow)", | |
| "VEGA - Daphnia Magna LC50 48h (EPA)", | |
| "ECOSAR: MYSID ChV", | |
| "ECOSAR: MYSID (SW) ChV", | |
| "ECOSAR: INVERTEBRATES (SW) ChV", | |
| "Fathead minnow 96h LC50 - Danish QSAR DB SciQSAR model", | |
| "ECOSAR: FISH (SW) 96 h LC50 Mortality", | |
| "VEGA - Fathead Minnow LC50 model (KNN-IRFMN)", | |
| "VEGA - Algae Chronic (NOEC) Toxicity model (IRFMN)", | |
| "ECOSAR: FISH 14 d LC50 Mortality", | |
| "ECOSAR: FISH (SW) ChV", | |
| "VEGA - Fish Chronic (NOEC) Toxicity model (IRFMN)", | |
| "KATE2020 - Daphnid 48h EC50", | |
| "Daphnia magna 48h EC50 - Danish QSAR DB SciQSAR model", | |
| "VEGA - Fish Acute (LC50) Toxicity model (IRFMN-Combase)", | |
| "ECOSAR: GREEN ALGAE 96 h EC50", | |
| "VEGA - Fish Acute (LC50) Toxicity classification (SarPy-IRFMN)", | |
| "Pseudokirchneriella subcapitata 72h EC50 - Danish QSAR DB battery model", | |
| "VEGA - Algae Classification Toxicity model (ProtoQSAR-Combase)", | |
| "ECOSAR: ALGAE 72 h EC50", | |
| "M4 - LC50 - Pimephales promelas (fathead minnow)", | |
| "VEGA - Fathead Minnow LC50 96h (EPA)", | |
| "VEGA - Daphnia Magna LC50 48h (DEMETRA)", | |
| "Fathead minnow 96h LC50 - Danish QSAR DB battery model", | |
| "KATE2020 - Algae 72h NOEC", | |
| "ECOSAR: FISH 96 h LC50 Mortality", | |
| "ECOSAR: ALGAE 96 h EC50 Growth", | |
| "VEGA - MOA fish toxicity classification (EPA T.E.S.T.)", | |
| "Fathead minnow 96h LC50 - Danish QSAR DB Leadscope model", | |
| "M3 - LC50 - Pimephales promelas (fathead minnow)", | |
| "KATE2020 - Daphnid 21d NOEC", | |
| "Half-Life (Model River) (EPISUITE)", | |
| "Half-Life (Model Lake) (EPISUITE)", | |
| "VEGA - Air Half-Life (IRFMN-CORAL)", | |
| "Henrys Law Constant (Bond Method) (EPISUITE)", | |
| "Henrys Law Constant (Group Method) (EPISUITE)", | |
| "Kb Half-Life at pH 8 (EPISUITE)", | |
| "VEGA - Hydrolysis (IRFMN-CORAL)", | |
| "Total Kb (EPISUITE)", | |
| "Kb Half-Life at pH 7 (EPISUITE)", | |
| "OVERALL OZONE Half-life", | |
| "OVERALL OH rate constant (EPISUITE)", | |
| "OVERALL OH Half-life (EPISUITE)", | |
| "OVERALL OZONE rate constant (EPISUITE)", | |
| "STP FM (Total removal) (EPISUITE)", | |
| "STP FM (Total biodegradation) (EPISUITE)", | |
| "VEGA - Persistence (sediment) quantitative model (IRFMN)", | |
| "VEGA - Persistence (water) model (IRFMN)", | |
| "VEGA - Persistence (sediment) model (IRFMN)", | |
| "VEGA - Persistence (water) quantitative model (IRFMN)", | |
| "VEGA - Ready Biodegradability model (IRFMN)", | |
| "BioHC Half-Life (EPISUITE)", | |
| "Ready Biodegradability Prediction (EPISUITE)", | |
| "Not ready biodegradability (POS=Not Ready) - Danish QSAR DB SciQSAR model", | |
| "Biowin5 (MITI Linear Biodeg Probability) (EPISUITE)", | |
| "Biowin7 (Anaerobic Linear Biodeg Prob) (EPISUITE)", | |
| "Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE)", | |
| "System-Integrated Model (HC-BioSIM)", | |
| "Biowin2 (Non-Linear Biodeg Probability) (EPISUITE)", | |
| "Not ready biodegradability - Danish QSAR DB battery model", | |
| "Biowin4 (Survey Model - Primary Biodeg) (EPISUITE)", | |
| "Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE)", | |
| "Not ready biodegradability - Danish QSAR DB CASE Ultra model", | |
| "Not ready biodegradability - Danish QSAR DB Leadscope model", | |
| "Biowin1 (Linear Biodeg Probability) (EPISUITE)", | |
| "VEGA - Persistence (soil) model (IRFMN)", | |
| "VEGA - Persistence (soil) quantitative model (IRFMN)", | |
| "Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB battery model", | |
| "Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "VEGA - Estrogen Receptor-mediated effect (IRFMN-CERAPP)", | |
| "Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB battery model", | |
| "Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Endocrine Disruptor activity screening (IRFMN)", | |
| "VEGA - Thyroperoxidase Inhibitory Activity (OBERON)", | |
| "Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Thyroid Receptor β Binding (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB SciQSAR model", | |
| "VEGA - Thyroid Receptor Beta effect (NRMEA)", | |
| "Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "VEGA - Aromatase activity model (IRFMN)", | |
| "Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "Androgen Receptor Antagonism (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB battery model", | |
| "VEGA - Thyroid Receptor Alpha effect (NRMEA)", | |
| "VEGA - Aromatase activity model (TOX21)", | |
| "Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "VEGA - Androgen Receptor-mediated effect (IRFMN-COMPARA)", | |
| "Thyroid Receptor α Binding (Human in vitro) - Danish QSAR DB battery model", | |
| "VEGA - Estrogen Receptor Relative Binding Affinity model (IRFMN)", | |
| "Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB SciQSAR model", | |
| "Estrogen Receptor α Binding, Balanced Training Set (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "Estrogen Receptor α Activation (Human in vitro) - Danish QSAR DB battery model", | |
| "Thyroid Receptor β Binding (Human in vitro) - Danish QSAR DB battery model", | |
| "VEGA - Glucocorticoid Receptor (OBERON)", | |
| "Pregnane X Receptor (PXR) Binding (human in vitro) - Danish QSAR DB Leadscope model", | |
| "QSAR rtER Expert System - USEPA", | |
| "Thyroid Receptor β Binding (Human in vitro) - Danish QSAR DB Leadscope model", | |
| "Thyroid Receptor β Binding (Human in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Estrogen Receptor α Binding, Full training set (Human in vitro) - Danish QSAR DB battery model", | |
| "FDA RCA Cancer Rat - Danish QSAR DB CASE Ultra model", | |
| "FDA RCA Cancer Rodent - Danish QSAR DB CASE Ultra model", | |
| "FDA RCA Cancer Male Rat - Danish QSAR DB Leadscope model", | |
| "VEGA - Carcinogenicity model (CAESAR)", | |
| "Liver Specific Cancer in Rat or Mouse - Danish QSAR DB SciQSAR model", | |
| "Liver Specific Cancer in Rat or Mouse - Danish QSAR DB battery model", | |
| "FDA RCA Cancer Rat - Danish QSAR DB Leadscope model", | |
| "Liver Specific Cancer in Rat or Mouse - Danish QSAR DB Leadscope model", | |
| "FDA RCA Cancer Female Rat - Danish QSAR DB CASE Ultra model", | |
| "FDA RCA Cancer Mouse - Danish QSAR DB Leadscope model", | |
| "FDA RCA Cancer Female Mouse - Danish QSAR DB Leadscope model", | |
| "FDA RCA Cancer Female Rat - Danish QSAR DB Leadscope model", | |
| "FDA RCA Cancer Male Rat - Danish QSAR DB CASE Ultra model", | |
| "FDA RCA Cancer Male Mouse - Danish QSAR DB Leadscope model", | |
| "VEGA - Carcinogenicity in male rat (CORAL)", | |
| "FDA RCA Cancer Male Mouse - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Carcinogenicity model (IRFMN-ISSCAN-CGX)", | |
| "VEGA - Carcinogenicity inhalation classification model (IRFMN)", | |
| "FDA RCA Cancer Mouse - Danish QSAR DB CASE Ultra model", | |
| "Liver Specific Cancer in Rat or Mouse - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Carcinogenicity model (ISS)", | |
| "FDA RCA Cancer Rodent - Danish QSAR DB Leadscope model", | |
| "VEGA - Carcinogenicity oral Slope Factor model (IRFMN)", | |
| "FDA RCA Cancer Female Mouse - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Carcinogenicity model (IRFMN-Antares)", | |
| "VEGA - Carcinogenicity inhalation Slope Factor model (IRFMN)", | |
| "VEGA - Carcinogenicity in female Rat (CORAL)", | |
| "VEGA - Carcinogenicity oral classification model (IRFMN)", | |
| "VEGA - NOAEL (CONCERT/Coral)", | |
| "MRDD in Humans ≤ 2.69 mg/kg-bw/d - Danish QSAR DB Leadscope model", | |
| "VEGA - NOAEL (IRFMN-CORAL)", | |
| "MRDD in Humans ≤ 2.69 mg/kg-bw/d - Danish QSAR DB SciQSAR model", | |
| "VEGA - LOAEL (CONCERT/Coral)", | |
| "VEGA - Liver LOAEL (CORAL)", | |
| "MRDD in Humans ≤ 2.69 mg/kg-bw/d - Danish QSAR DB battery model", | |
| "VEGA - Liver NOAEL (CORAL)", | |
| "MRDD in Humans ≤ 2.69 mg/kg-bw/d - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Hepatic Steatosis MIE assay for PXR up (TOXCAST)", | |
| "VEGA - Hepatic Steatosis MIE assay for NRF2 (TOXCAST)", | |
| "VEGA - Hepatic Steatosis MIE assay for PPARg up (TOXCAST)", | |
| "VEGA - Hepatic Steatosis MIE assay for PPARa up (TOXCAST)", | |
| "Allergic Contact Dermatitis, Guinea Pig and Human - Danish QSAR DB CASE Ultra model", | |
| "Respiratory Sensitisation in Humans - Danish QSAR DB battery model", | |
| "VEGA - Skin Sensitization model (IRFMN-JRC)", | |
| "Respiratory Sensitisation in Humans - Danish QSAR DB CASE Ultra model", | |
| "Respiratory Sensitisation in Humans - Danish QSAR DB SciQSAR model", | |
| "VEGA - Skin Sensitization (CONCERT/SarPy)", | |
| "Allergic Contact Dermatitis, Guinea Pig and Human - Danish QSAR DB battery model", | |
| "VEGA - Skin Sensitization model (TOXTREE)", | |
| "VEGA - Skin Sensitization model (NCSTOX)", | |
| "Skin sensitization for DASS", | |
| "Allergic Contact Dermatitis, Guinea Pig and Human - Danish QSAR DB SciQSAR model", | |
| "Respiratory Sensitisation in Humans - Danish QSAR DB Leadscope model", | |
| "VEGA - Skin Sensitization (CONCERT/Kode)", | |
| "VEGA - Skin Sensitization model (CAESAR)", | |
| "Allergic Contact Dermatitis, Guinea Pig and Human - Danish QSAR DB Leadscope model", | |
| "Photoinduced toxicity based on 3T3 NRU data", | |
| "Acute toxicity in Mouse, Intravenous - Danish QSAR DB ACDLabs model", | |
| "Acute toxicity in Rat, Oral - Danish QSAR DB ACDLabs model", | |
| "Acute toxicity in Rat, Intraperitoneal - Danish QSAR DB ACDLabs model", | |
| "Acute toxicity in Mouse, Intraperitoneal - Danish QSAR DB ACDLabs model", | |
| "Acute toxicity in Mouse, Oral - Danish QSAR DB ACDLabs model", | |
| "Acute toxicity in Mouse, Subcutaneous - Danish QSAR DB ACDLabs model", | |
| "VEGA - Hepatotoxicity model (IRFMN)", | |
| "VEGA - Acute Toxicity (LD50) model (KNN)", | |
| "Ashby Structural Alerts - Danish QSAR DB CASE Ultra model", | |
| "Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB battery model", | |
| "Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - Danish QSAR DB CASE Ultra model", | |
| "Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB battery model", | |
| "Chromosome Aberrations in Chinese Hamster Lung (CHL) Cells - Danish QSAR DB CASE Ultra model", | |
| "Comet Assay in Mouse - Danish QSAR DB SciQSAR model", | |
| "Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db Leadscope model", | |
| "Dominant Lethal Mutations in Rodents - Danish QSAR DB SciQSAR model", | |
| "Sister Chromatid Exchange in Mouse Bone Marrow Cells - Danish QSAR DB battery model", | |
| "Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - Danish QSAR DB SciQSAR model", | |
| "Dominant Lethal Mutations in Rodents - Danish QSAR DB CASE Ultra model", | |
| "Chromosome Aberrations in Chinese Hamster Lung (CHL) Cells - Danish QSAR DB Leadscope model", | |
| "Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db SciQSAR model", | |
| "Chromosome Aberrations in Chinese Hamster Lung (CHL) Cells - Danish QSAR DB battery model", | |
| "Chromosome Aberrations in Chinese Hamster Lung (CHL) Cells - Danish QSAR DB SciQSAR model", | |
| "VEGA - Mutagenicity (Ames test) model (SarPy-IRFMN)", | |
| "VEGA - Mutagenicity (Ames test) model (ISS)", | |
| "Ames test in S. typhimurium (in vitro) - Danish QSAR DB SciQSAR model", | |
| "Ames test in S. typhimurium (in vitro) - Danish QSAR DB Leadscope model", | |
| "Sister Chromatid Exchange in Mouse Bone Marrow Cells - Danish QSAR DB SciQSAR model", | |
| "Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db battery model", | |
| "Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB CASE Ultra model", | |
| "Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB CASE Ultra model", | |
| "VEGA - Mutagenicity (Ames test) model for aromatic amines (CONCERT/IRFMN)", | |
| "Comet Assay in Mouse - Danish QSAR DB Leadscope model", | |
| "Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB CASE Ultra model", | |
| "Dominant Lethal Mutations in Rodents - Danish QSAR DB battery model", | |
| "Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB battery model", | |
| "Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db CASE Ultra model", | |
| "Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB battery model", | |
| "Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB SciQSAR model", | |
| "VEGA - Mutagenicity (Ames test) model (CAESAR)", | |
| "Sister Chromatid Exchange in Mouse Bone Marrow Cells - Danish QSAR DB CASE Ultra model", | |
| "Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB Leadscope model", | |
| "Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db Leadscope model", | |
| "Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB battery model", | |
| "Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db Leadscope model", | |
| "Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db SciQSAR model", | |
| "Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB Leadscope model", | |
| "Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db battery model", | |
| "Ashby Structural Alerts - Danish QSAR DB Leadscope model", | |
| "VEGA - Chromosomal aberration model (CORAL)", | |
| "Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB SciQSAR model", | |
| "VEGA - In vitro Micronucleus activity (IRFMN-VERMEER)", | |
| "Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db SciQSAR model", | |
| "VEGA - Mutagenicity (Ames test) model (KNN-Read-Across)", | |
| "Ames test in S. typhimurium (in vitro) - Danish QSAR DB CASE Ultra model", | |
| "Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db Leadscope model", | |
| "Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB SciQSAR model", | |
| "Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - Danish QSAR DB battery model", | |
| "Ashby Structural Alerts - Danish QSAR DB SciQSAR model", | |
| "Sister Chromatid Exchange in Mouse Bone Marrow Cells - Danish QSAR DB Leadscope model", | |
| "Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB CASE Ultra model", | |
| "Ames test in S. typhimurium (in vitro) - Danish QSAR DB battery model", | |
| "Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db SciQSAR model", | |
| "Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB CASE Ultra model", | |
| "Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB battery model", | |
| "Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - Danish QSAR DB Leadscope model", | |
| "Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB CASE Ultra model", | |
| "Syrian Hamster Embryo (SHE) Cell Transformation - Danish QSAR DB Leadscope model", | |
| "Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db CASE Ultra model", | |
| "Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db CASE Ultra model", | |
| "Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db battery model", | |
| "Ashby Structural Alerts - Danish QSAR DB battery model", | |
| "Comet Assay in Mouse - Danish QSAR DB battery model", | |
| "Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB Leadscope model", | |
| "Comet Assay in Mouse - Danish QSAR DB CASE Ultra model", | |
| "Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB Leadscope model", | |
| "Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB Leadscope model", | |
| "Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB SciQSAR model", | |
| "Chromosome Aberrations in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB SciQSAR model", | |
| "Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db battery model", | |
| "Sex-Linked Recessive Lethal (SLRL) Test in Drosophila m. - Danish QSAR DB SciQSAR model", | |
| "Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db CASE Ultra model", | |
| "Dominant Lethal Mutations in Rodents - Danish QSAR DB Leadscope model", | |
| "VEGA - In vivo Micronucleus activity (IRFMN)", | |
| "VEGA - Skin Permeation (LogKp) model (Ten Berge)", | |
| "VEGA - Skin Permeation (LogKp) model (Potts and Guy)", | |
| "VEGA - Plasma Protein Binding - sqFU (CORAL)", | |
| "VEGA - Plasma Protein Binding - LogK (IRFMN)", | |
| "VEGA - Total body elimination half-life (QSARINS)", | |
| "VEGA - P-Glycoprotein activity model (NIC)", | |
| "VEGA - Adipose tissue - blood model (INERIS)" | |
| """ | |
| qsar_model_guid = next(x for x in possible_qsar_guids if qsartoolbox_qsar_model == x["value"])["key"] | |
| results = jaqpot.qsartoolbox_qsar_model_predict_sync(smiles, qsar_model_guid) | |
| result = next((x for x in results if x["Value"] != ''), None) | |
| if(result != None): | |
| return result | |
| else: | |
| return None | |
| final_answer = FinalAnswerTool() | |
| # If the agent does not answer, the model is overloaded, please use another model or the following Hugging Face Endpoint that also contains qwen2.5 coder: | |
| # model_id='https://pflgm2locj2t89co.us-east-1.aws.endpoints.huggingface.cloud' | |
| model = OpenAIServerModel( | |
| model_id=os.environ["LLM_MODEL_ID"], | |
| api_base=os.environ["LLM_API_BASE"], | |
| api_key="none", | |
| max_tokens=2096, | |
| temperature=0.5, | |
| ) | |
| # Import tool from Hub | |
| image_generation_tool = load_tool("agents-course/text-to-image", trust_remote_code=True) | |
| with open("prompts.yaml", 'r') as stream: | |
| prompt_templates = yaml.safe_load(stream) | |
| agent = CodeAgent( | |
| model=model, | |
| tools=[final_answer, qsartoolbox_get_property_value_tool, retrieve_smiles_tool, DuckDuckGoSearchTool()], # add your tools here (don't remove final answer) | |
| max_steps=6, | |
| verbosity_level=1, | |
| grammar=None, | |
| planning_interval=None, | |
| name=None, | |
| description=None, | |
| prompt_templates=prompt_templates | |
| ) | |
| GradioUI(agent).launch() | |