fix: hardcode versions so they work properly for ever

CLAUDE.md

@@ -21,24 +21,55 @@ QSARion is a chemical agent application built to predict molecular properties gi
 
 ### Key Dependencies
 
-- **smolagents**: Core agent framework for multi-step reasoning
-- **jaqpot-python-sdk**: QSAR modeling and prediction capabilities
-- **gradio**: Web interface framework
-- **pubchempy**: Chemical compound data retrieval
-- **rdkit**: Chemical informatics toolkit
-- **opentelemetry**: Observability and tracing (Langfuse integration)
+- **smolagents==1.9.2**: Core agent framework for multi-step reasoning
+- **jaqpot-python-sdk==6.1.0**: QSAR modeling and prediction capabilities
+- **gradio**: Web interface framework (installed via smolagents)
+- **pubchempy==1.0.4**: Chemical compound data retrieval
+- **rdkit==2024.3.3**: Chemical informatics toolkit
+- **opentelemetry==1.24.0**: Observability and tracing (Langfuse integration)
+- **openinference-instrumentation-smolagents==2.0.2**: Compatible instrumentation for smolagents
 
-## Development Commands
+**Important**: All versions are pinned to ensure compatibility. The OpenTelemetry instrumentation requires specific version combinations to work with smolagents.
 
-### Running the Application
+## Deployment (Hugging Face Spaces)
 
+This application runs on Hugging Face Spaces using the configuration in `README.md` header:
+- **Runtime**: Python 3.11 
+- **Framework**: Gradio 5.32.1
+- **Entry point**: `app.py`
+
+### Version Management
+
+All dependencies in `requirements.txt` are pinned to prevent compatibility issues in the HF Spaces environment:
+- OpenTelemetry instrumentation requires specific smolagents version compatibility
+- RDKit versions affect molecular property calculations
+- Pinned versions ensure consistent behavior across Space rebuilds
+
+### Space Configuration
+
+Environment variables required:
+- `LANGFUSE_PUBLIC_KEY`: For OpenTelemetry tracing
+- `LANGFUSE_SECRET_KEY`: For OpenTelemetry tracing
+
+### Common Issues
+
+1. **Space startup fails with OpenTelemetry errors:**
+   - Application includes error handling to continue without tracing
+   - Check Space logs for "✓ OpenTelemetry instrumentation successfully enabled" or warning messages
+
+2. **Agent fails on simple molecules (e.g., ethane):**
+   - PubChem API connectivity issues
+   - QSAR model availability varies by compound type
+   - Agent should retry with different approaches automatically
+
+### Local Development
+
+If forking for local development:
 ```bash
-# Install dependencies
 pip install -r requirements.txt
-
-# Run the main application
 python app.py
 ```
+Ensure environment variables `LANGFUSE_PUBLIC_KEY` and `LANGFUSE_SECRET_KEY` are set for tracing.
 
 ### Key Configuration
 

app.py

@@ -17,16 +17,27 @@ LANGFUSE_AUTH=base64.b64encode(f"{LANGFUSE_PUBLIC_KEY}:{LANGFUSE_SECRET_KEY}".en
 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
+# OpenTelemetry tracing setup with error handling
+try:
+    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
 
-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)
+    trace_provider = TracerProvider()
+    trace_provider.add_span_processor(SimpleSpanProcessor(OTLPSpanExporter()))
+    
+    # Try to instrument smolagents, but continue if it fails
+    try:
+        SmolagentsInstrumentor().instrument(tracer_provider=trace_provider)
+        print("✓ OpenTelemetry instrumentation successfully enabled")
+    except (AttributeError, ImportError) as e:
+        print(f"⚠️ OpenTelemetry instrumentation failed: {e}")
+        print("ℹ️ Continuing without instrumentation...")
+        
+except ImportError as e:
+    print(f"⚠️ OpenTelemetry packages not available: {e}")
+    print("ℹ️ Continuing without tracing...")
 
 jaqpot = JaqpotApiClient()
 

requirements.txt

@@ -1,11 +1,11 @@
-markdownify
+markdownify==2.12.1
 smolagents==1.9.2
 smolagents[openai]
-pandas
+pandas==2.2.2
 jaqpot-python-sdk==6.1.0
-opentelemetry-sdk
-opentelemetry-exporter-otlp
-openinference-instrumentation-smolagents
-rdkit
-pubchempy
-duckduckgo-search
+opentelemetry-sdk==1.24.0
+opentelemetry-exporter-otlp==1.24.0
+openinference-instrumentation-smolagents==2.0.2
+rdkit==2024.3.3
+pubchempy==1.0.4
+duckduckgo-search==6.2.13