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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) - 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Danish QSAR DB Leadscope model"},{"key":"49c43e8c-7541-41e5-939a-009c2614f83d","value":"Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db Leadscope model"},{"key":"433f5575-c51c-4489-a831-33fc009f8e0f","value":"Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB battery model"},{"key":"503aa08f-8db8-4f33-89c0-0000732a82b5","value":"Frameshift Ames Mutagens – ONLY use for Ames POS_IN - Danish db Leadscope model"},{"key":"df2fef50-a40b-49c2-8824-2420eb36f4a8","value":"Direct Acting Mutagens (without S9) – ONLY use for Ames POS_IN - Danish db SciQSAR model"},{"key":"ab931ba1-667d-4f2c-8284-9fff81c550a1","value":"Micronucleus Test in Mouse Erythrocytes - Danish QSAR DB Leadscope model"},{"key":"55e2f43b-48c0-4495-9d60-11d4ccce5c88","value":"Potent Ames Mutagens, Reversions ≥ 10 Times Controls – ONLY use for Ames POS_IN - Danish db battery model"},{"key":"238c4984-33b6-4f35-992d-6a74a373b163","value":"Ashby Structural Alerts - Danish QSAR DB Leadscope model"},{"key":"c5543ce9-a424-4466-9c4a-e759ab141c54","value":"VEGA - Chromosomal aberration model (CORAL)"},{"key":"97ad0be8-f79e-4da1-b88b-083e266ca1e8","value":"Mutations in Thymidine Kinase Locus in Mouse Lymphoma Cells - Danish QSAR DB SciQSAR model"},{"key":"b496b7d0-ae64-47cf-8ee7-b4125ff41a32","value":"VEGA - In vitro Micronucleus activity (IRFMN-VERMEER)"},{"key":"c42ebdec-0a61-4667-bf2f-41aac0f465af","value":"Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db SciQSAR model"},{"key":"6592a47b-75e9-4055-80d0-dc7693077870","value":"VEGA - Mutagenicity (Ames test) model (KNN-Read-Across)"},{"key":"61765a2b-93ce-4ab3-8e04-8869a5ea33c2","value":"Ames test in S. typhimurium (in vitro) - Danish QSAR DB CASE Ultra model"},{"key":"264d8ea1-d79f-4cc8-8e72-d96468444c8b","value":"Base-Pair Ames Mutagens – ONLY use for Ames POS_IN - Danish db Leadscope model"},{"key":"a53fd09c-1222-4472-b0d2-1a8911407ce8","value":"Mutations in HGPRT (Hypoxanthine-guanine phosphoribosyltransferase) Locus in Chinese Hamster Ovary (CHO) Cells - Danish QSAR DB SciQSAR model"},{"key":"e3292d61-903e-42d6-821d-0787758f55fb","value":"Unscheduled DNA Synthesis (UDS) in Rat Hepatocytes - 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)"}]
@tool
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
@tool
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()
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