debase 0.1.19__py3-none-any.whl → 0.4.1__py3-none-any.whl

debase/substrate_scope_extractor.py

@@ -278,30 +278,30 @@ def extract_figure_image(pdf_paths: List[Path], figure_ref: str) -> Optional[str
                 
                 # Check if this page contains the figure caption
                 found = False
-                caption_instances = None
+                caption_rect = None
                 
-                # Look for figure caption
-                variations = [
-                    f"{base_figure_ref}.",  # "Figure 1." - most reliable
-                    f"{base_figure_ref} ",  # "Figure 1 "
-                    base_figure_ref,
+                # Extract figure number (e.g., "Figure 3" -> "3", "Figure S3" -> "S3")
+                figure_num = base_figure_ref.replace('Figure ', '').replace('figure ', '')
+                
+                # Look for actual figure captions using regex patterns
+                caption_patterns = [
+                    rf"^Figure\s+{re.escape(figure_num)}\.",  # "Figure 3." at start of line
+                    rf"^Figure\s+{re.escape(figure_num)}:",   # "Figure 3:" at start of line
+                    rf"^Figure\s+{re.escape(figure_num)}\s+[A-Z]",  # "Figure 3 Substrate scope"
+                    rf"Figure\s+{re.escape(figure_num)}\s*\.",  # "Figure 3." anywhere
+                    rf"Figure\s+{re.escape(figure_num)}\s*:",  # "Figure 3:" anywhere
                 ]
                 
-                for variation in variations:
-                    caption_instances = page.search_for(variation, quads=False)
-                    if caption_instances:
-                        # Check if this is likely a caption (not a reference in text)
-                        for rect in caption_instances:
-                            # Get text around this location
-                            x0, y0, x1, y1 = rect
-                            text_around = page.get_textbox(fitz.Rect(x0-50, y0-5, x1+300, y1+20))
-                            # Check if it looks like a figure caption
-                            if any(keyword in text_around.lower() for keyword in 
-                                   ['directed evolution', 'substrate scope', '(a)', '(b)', '(c)']):
-                                found = True
-                                caption_rect = rect
-                                break
-                        if found:
+                for pattern in caption_patterns:
+                    matches = re.search(pattern, page_text, re.MULTILINE | re.IGNORECASE)
+                    if matches:
+                        # Found actual figure caption, get its position
+                        caption_text = matches.group(0)
+                        caption_instances = page.search_for(caption_text, quads=False)
+                        if caption_instances:
+                            caption_rect = caption_instances[0]
+                            found = True
+                            log.info("Found actual figure caption '%s' on page %d", caption_text, page_num + 1)
                             break
                 
                 if not found:
@@ -309,34 +309,28 @@ def extract_figure_image(pdf_paths: List[Path], figure_ref: str) -> Optional[str
                 
                 log.info("Found figure caption on page %d at y=%.0f", page_num + 1, caption_rect.y0)
                 
-                # Extract a region of the page above the caption
-                # The figure should be between the top of the viewable area and the caption
+                # Extract just the figure with its caption, avoiding excessive white space
                 page_rect = page.rect
                 
-                # Define the region to extract
-                # Extract everything above the caption
-                top_margin = 0  # Start from the very top of the page
-                bottom_margin = 5  # Small margin above caption
-                left_margin = 0  # Use full page width
-                right_margin = 0
-                
-                # Calculate the figure region - everything from top to caption
-                fig_top = top_margin
-                fig_bottom = caption_rect.y0 - bottom_margin
-                fig_left = left_margin
-                fig_right = page_rect.width - right_margin
+                # Calculate the figure region on current page only
+                # Extract from top of page to just below the caption
+                fig_top = 0  # Start from top of page
+                fig_bottom = min(caption_rect.y0 + 200, page_rect.height)  # 200px below caption, but not more than page height
+                fig_left = 0  # Full width
+                fig_right = page_rect.width
                 
-                # Create the clip rectangle
+                # Extract only the figure region (no additional pages to avoid white space)
                 clip_rect = fitz.Rect(fig_left, fig_top, fig_right, fig_bottom)
-                
-                # Extract the region as an image
                 mat = fitz.Matrix(2, 2)  # 2x zoom for better quality
                 pix = page.get_pixmap(clip=clip_rect, matrix=mat)
                 
+                log.info("Extracted figure region: %.0fx%.0f pixels from page %d", 
+                         pix.width, pix.height, page_num + 1)
+                
                 # Convert to PNG
                 img_bytes = pix.tobytes("png")
-                log.info("Extracted figure region: %.0fx%.0f pixels from page %d", 
-                         clip_rect.width * 2, clip_rect.height * 2, page_num + 1)
+                log.info("Extracted figure region: %dx%d pixels from page %d", 
+                         pix.width, pix.height, page_num + 1)
                 
                 return b64encode(img_bytes).decode()
                 
@@ -653,10 +647,25 @@ def get_model():
 def _extract_text(resp) -> str:
     """
     Pull the *first* textual part out of a GenerativeAI response, handling both
-    the old prerelease SDK and the >=1.0 SDK.
+    the old prerelease SDK and the >=1.0 SDK. Also tracks token usage.
 
     Returns an empty string if no textual content is found.
     """
+    # Track token usage if available
+    try:
+        if hasattr(resp, 'usage_metadata'):
+            input_tokens = getattr(resp.usage_metadata, 'prompt_token_count', 0)
+            output_tokens = getattr(resp.usage_metadata, 'candidates_token_count', 0)
+            if input_tokens or output_tokens:
+                # Import wrapper token tracking
+                try:
+                    from .wrapper import add_token_usage
+                    add_token_usage('substrate_scope_extractor', input_tokens, output_tokens)
+                except ImportError:
+                    pass  # wrapper not available
+    except Exception:
+        pass  # token tracking is best-effort
+
     # 1) Legacy SDK (<= 0.4) - still has nice `.text`
     if getattr(resp, "text", None):
         return resp.text

debase/wrapper.py

@@ -19,6 +19,7 @@ import logging
 import time
 from datetime import datetime
 from pathlib import Path
+import threading
 
 # Setup logging
 logging.basicConfig(
@@ -27,6 +28,53 @@ logging.basicConfig(
 )
 logger = logging.getLogger("EnzymePipeline")
 
+# Global token tracking
+_token_lock = threading.Lock()
+_token_usage = {
+    'total_input_tokens': 0,
+    'total_output_tokens': 0,
+    'calls_by_module': {
+        'enzyme_lineage_extractor': {'input': 0, 'output': 0, 'calls': 0},
+        'reaction_info_extractor': {'input': 0, 'output': 0, 'calls': 0},
+        'substrate_scope_extractor': {'input': 0, 'output': 0, 'calls': 0}
+    }
+}
+
+def add_token_usage(module_name: str, input_tokens: int, output_tokens: int):
+    """Add token usage from a module to the global tracking."""
+    with _token_lock:
+        _token_usage['total_input_tokens'] += input_tokens
+        _token_usage['total_output_tokens'] += output_tokens
+        if module_name in _token_usage['calls_by_module']:
+            _token_usage['calls_by_module'][module_name]['input'] += input_tokens
+            _token_usage['calls_by_module'][module_name]['output'] += output_tokens
+            _token_usage['calls_by_module'][module_name]['calls'] += 1
+
+def calculate_token_usage_and_cost():
+    """Calculate total token usage and estimated cost for Gemini 2.5 Flash."""
+    with _token_lock:
+        total_input = _token_usage['total_input_tokens']
+        total_output = _token_usage['total_output_tokens']
+        
+        # Gemini 2.5 Flash pricing (as of 2025)
+        # Input: $0.30 per 1M tokens
+        # Output: $2.50 per 1M tokens  
+        input_cost = (total_input / 1_000_000) * 0.30
+        output_cost = (total_output / 1_000_000) * 2.50
+        total_cost = input_cost + output_cost
+        
+        return total_input, total_output, total_cost
+
+def reset_token_usage():
+    """Reset token usage counters."""
+    with _token_lock:
+        _token_usage['total_input_tokens'] = 0
+        _token_usage['total_output_tokens'] = 0
+        for module_data in _token_usage['calls_by_module'].values():
+            module_data['input'] = 0
+            module_data['output'] = 0
+            module_data['calls'] = 0
+
 
 def run_lineage_extraction(manuscript: Path, si: Path, output: Path, debug_dir: Path = None) -> Path:
     """
@@ -405,6 +453,9 @@ def run_pipeline(
     substrate_csv = output_dir / "3b_substrate_scope.csv"
     
     try:
+        # Reset token usage tracking for this pipeline run
+        reset_token_usage()
+        
         logger.info("="*60)
         logger.info("Starting DEBase Enzyme Analysis Pipeline")
         logger.info(f"Manuscript: {manuscript_path}")
@@ -449,12 +500,36 @@ def run_pipeline(
         else:
             logger.info("Note: Use --keep-intermediates to save intermediate files")
         
+        # Calculate token usage and estimated costs
+        total_input_tokens, total_output_tokens, estimated_cost = calculate_token_usage_and_cost()
+        
         logger.info("\n" + "="*60)
         logger.info("PIPELINE COMPLETED SUCCESSFULLY")
         logger.info(f"Comprehensive output: {output_path}")
         if final_output != output_path:
             logger.info(f"Plate-based output: {final_output}")
         logger.info(f"Runtime: {elapsed:.1f} seconds")
+        logger.info("")
+        logger.info("TOKEN USAGE & COST ESTIMATE:")
+        logger.info(f"  Input tokens:  {total_input_tokens:,}")
+        logger.info(f"  Output tokens: {total_output_tokens:,}")
+        logger.info(f"  Total tokens:  {total_input_tokens + total_output_tokens:,}")
+        logger.info(f"  Estimated cost: ${estimated_cost:.4f} USD")
+        logger.info("  (Based on Gemini 2.5 Flash pricing: $0.30/1M input, $2.50/1M output)")
+        logger.info("")
+        
+        # Show breakdown by module
+        with _token_lock:
+            logger.info("BREAKDOWN BY MODULE:")
+            for module_name, usage in _token_usage['calls_by_module'].items():
+                if usage['calls'] > 0:
+                    logger.info(f"  {module_name}:")
+                    logger.info(f"    API calls: {usage['calls']}")
+                    logger.info(f"    Input tokens: {usage['input']:,}")
+                    logger.info(f"    Output tokens: {usage['output']:,}")
+                    module_cost = (usage['input'] / 1_000_000) * 0.30 + (usage['output'] / 1_000_000) * 2.50
+                    logger.info(f"    Module cost: ${module_cost:.4f} USD")
+        
         logger.info("="*60)
         
         return final_output

{debase-0.1.19.dist-info → debase-0.4.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: debase
-Version: 0.1.19
+Version: 0.4.1
 Summary: Enzyme lineage analysis and sequence extraction package
 Home-page: https://github.com/YuemingLong/DEBase
 Author: DEBase Team

debase-0.4.1.dist-info/RECORD

@@ -0,0 +1,16 @@
+debase/__init__.py,sha256=YeKveGj_8fwuu5ozoK2mUU86so_FjiCwsvg1d_lYVZU,586
+debase/__main__.py,sha256=LbxYt2x9TG5Ced7LpzzX_8gkWyXeZSlVHzqHfqAiPwQ,160
+debase/_version.py,sha256=qJBDmAhFTv4pYwvc3Umy_Lwc_v8doVBVCiysT7Eoh3E,49
+debase/build_db.py,sha256=bW574GxsL1BJtDwM19urLbciPcejLzfraXZPpzm09FQ,7167
+debase/cleanup_sequence.py,sha256=ngxb_tPekjCWvampAjyuFqK4wLk_meFSj_TwfvOxheQ,33978
+debase/enzyme_lineage_extractor.py,sha256=laIw9A5AuJ_kJe9h6Fp_WzMh_ctCN31bo2b2-RKrFd4,124019
+debase/lineage_format.py,sha256=IS9ig-Uv7KxtI9enZKM6YgQ7sitqwOo4cdXbOy38J3s,34232
+debase/reaction_info_extractor.py,sha256=xRyYoQKqSzer-k8FZwg55nDd0D-6QBc0F-HAyfvisG0,150368
+debase/substrate_scope_extractor.py,sha256=JLXHEEeMDFiFQRt8gVCnnhimrxDF23-z0jq3N4-3gn8,101469
+debase/wrapper.py,sha256=TGU5eq0qWTrkRR35ztsp8WMb1E9Nt64BdbHuYHROmYA,24279
+debase-0.4.1.dist-info/licenses/LICENSE,sha256=5sk9_tcNmr1r2iMIUAiioBo7wo38u8BrPlO7f0seqgE,1075
+debase-0.4.1.dist-info/METADATA,sha256=kSH58QfBv6WGb8Ds3mcei-DUmWQormuSyPHNOmpbcQ8,10789
+debase-0.4.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+debase-0.4.1.dist-info/entry_points.txt,sha256=hUcxA1b4xORu-HHBFTe9u2KTdbxPzt0dwz95_6JNe9M,48
+debase-0.4.1.dist-info/top_level.txt,sha256=2BUeq-4kmQr0Rhl06AnRzmmZNs8WzBRK9OcJehkcdk8,7
+debase-0.4.1.dist-info/RECORD,,

debase/PIPELINE_FLOW.md

@@ -1,100 +0,0 @@
-# DEBase Pipeline Flow
-
-## Overview
-The DEBase pipeline extracts enzyme engineering data from chemistry papers through a series of modular steps.
-
-## Pipeline Architecture
-
-```
-┌─────────────────────┐     ┌─────────────────────┐
-│   Manuscript PDF    │     │       SI PDF        │
-└──────────┬──────────┘     └──────────┬──────────┘
-           │                           │
-           └───────────┬───────────────┘
-                       │
-                       ▼
-         ┌─────────────────────────────┐
-         │ 1. enzyme_lineage_extractor │
-         │   - Extract enzyme variants │
-         │   - Parse mutations         │
-         │   - Get basic metadata      │
-         └─────────────┬───────────────┘
-                       │
-                       ▼
-         ┌─────────────────────────────┐
-         │    2. cleanup_sequence      │
-         │   - Validate sequences      │
-         │   - Fix formatting issues   │
-         │   - Generate full sequences │
-         └─────────────┬───────────────┘
-                       │
-           ┌───────────┴───────────────┐
-           │                           │
-           ▼                           ▼
-┌─────────────────────────┐ ┌─────────────────────────┐
-│ 3a. reaction_info       │ │ 3b. substrate_scope     │
-│     _extractor          │ │     _extractor          │
-│ - Performance metrics   │ │ - Substrate variations  │
-│ - Model reaction        │ │ - Additional variants   │
-│ - Conditions            │ │ - Scope data            │
-└───────────┬─────────────┘ └───────────┬─────────────┘
-            │                           │
-            └───────────┬───────────────┘
-                        │
-                        ▼
-          ┌─────────────────────────────┐
-          │    4. lineage_format_o3     │
-          │   - Merge all data          │
-          │   - Fill missing sequences  │
-          │   - Format final output     │
-          └─────────────┬───────────────┘
-                        │
-                        ▼
-                ┌─────────────┐
-                │ Final CSV   │
-                └─────────────┘
-```
-
-## Module Details
-
-### 1. enzyme_lineage_extractor.py
-- **Input**: Manuscript PDF, SI PDF
-- **Output**: CSV with enzyme variants and mutations
-- **Function**: Extracts enzyme identifiers, mutation lists, and basic metadata
-
-### 2. cleanup_sequence.py  
-- **Input**: Enzyme lineage CSV
-- **Output**: CSV with validated sequences
-- **Function**: Validates protein sequences, generates full sequences from mutations
-
-### 3a. reaction_info_extractor.py
-- **Input**: PDFs + cleaned enzyme CSV
-- **Output**: CSV with reaction performance data
-- **Function**: Extracts yield, TTN, selectivity, reaction conditions
-
-### 3b. substrate_scope_extractor.py
-- **Input**: PDFs + cleaned enzyme CSV  
-- **Output**: CSV with substrate scope entries
-- **Function**: Extracts substrate variations tested with different enzymes
-
-### 4. lineage_format_o3.py
-- **Input**: Reaction CSV + Substrate scope CSV
-- **Output**: Final formatted CSV
-- **Function**: Merges data, fills missing sequences, applies consistent formatting
-
-## Key Features
-
-1. **Modular Design**: Each step can be run independently
-2. **Parallel Extraction**: Steps 3a and 3b run independently 
-3. **Error Recovery**: Pipeline can resume from any step
-4. **Clean Interfaces**: Each module has well-defined inputs/outputs
-
-## Usage
-
-```bash
-# Full pipeline
-python -m debase.wrapper_clean manuscript.pdf --si si.pdf --output results.csv
-
-# With intermediate files kept for debugging  
-python -m debase.wrapper_clean manuscript.pdf --si si.pdf --keep-intermediates
-```

debase-0.1.19.dist-info/RECORD

@@ -1,17 +0,0 @@
-debase/PIPELINE_FLOW.md,sha256=S4nQyZlX39-Bchw1gQWPK60sHiFpB1eWHqo5GR9oTY8,4741
-debase/__init__.py,sha256=YeKveGj_8fwuu5ozoK2mUU86so_FjiCwsvg1d_lYVZU,586
-debase/__main__.py,sha256=LbxYt2x9TG5Ced7LpzzX_8gkWyXeZSlVHzqHfqAiPwQ,160
-debase/_version.py,sha256=VbYiJzmzValsIDmCyQWPabFFsmy_TQ_Qp35j2mo-UKc,50
-debase/build_db.py,sha256=bW574GxsL1BJtDwM19urLbciPcejLzfraXZPpzm09FQ,7167
-debase/cleanup_sequence.py,sha256=QyhUqvTBVFTGM7ebAHmP3tif3Jq-8hvoLApYwAJtpH4,32702
-debase/enzyme_lineage_extractor.py,sha256=xbNKkIMRCM2dYHsX24vWX1EsQINaGSWBj-iTX10B8Mw,117057
-debase/lineage_format.py,sha256=IS9ig-Uv7KxtI9enZKM6YgQ7sitqwOo4cdXbOy38J3s,34232
-debase/reaction_info_extractor.py,sha256=otj8D3MnrThhUR_xOCc3sSVIw8hrCKnB4OY6y6NnaWA,116674
-debase/substrate_scope_extractor.py,sha256=9XDF-DxOqB63AwaVceAMvg7BcjoTQXE_pG2c_seM_DA,100698
-debase/wrapper.py,sha256=V9bs8ZiyCpJHMM5VuN74kiKdkQRVU6vyvLKCrO1BUB8,20890
-debase-0.1.19.dist-info/licenses/LICENSE,sha256=5sk9_tcNmr1r2iMIUAiioBo7wo38u8BrPlO7f0seqgE,1075
-debase-0.1.19.dist-info/METADATA,sha256=i1dFEB8kPkfTt8q8hJpAAAkZA29T2kb1bzPFMjzPdJU,10790
-debase-0.1.19.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-debase-0.1.19.dist-info/entry_points.txt,sha256=hUcxA1b4xORu-HHBFTe9u2KTdbxPzt0dwz95_6JNe9M,48
-debase-0.1.19.dist-info/top_level.txt,sha256=2BUeq-4kmQr0Rhl06AnRzmmZNs8WzBRK9OcJehkcdk8,7
-debase-0.1.19.dist-info/RECORD,,