API Reference¶

Complete API documentation for ASCICat.

Main Classes¶

ASCICalculator

Main calculator class for ASCI scoring

ASCICalculator
Scoring Functions

Activity, stability, and cost scoring

Scoring
Visualizer

High-quality figure generation

Visualizer
Analyzer

Statistical analysis utilities

Analyzer
Sensitivity

Weight sensitivity analysis

Sensitivity
Configuration

Reaction configurations and constants

Configuration

Quick Import Reference¶

# Main calculator
from ascicat import ASCICalculator

# Visualization
from ascicat.visualizer import Visualizer

# Sensitivity analysis
from ascicat.sensitivity import (
    SensitivityAnalyzer,
    SensitivityVisualizer,
    run_enhanced_sensitivity_analysis
)

# Configuration
from ascicat.config import (
    get_reaction_config,
    ReactionConfig,
    ASCIConstants,
    validate_weights
)

# Scoring functions
from ascicat.scoring import (
    ScoringFunctions,
    ActivityScorer,
    score_activity,
    score_stability,
    score_cost,
    calculate_asci
)

# Analysis
from ascicat.analyzer import Analyzer

# Version info
from ascicat import __version__
from ascicat.version import print_version_info, print_citation

Class Hierarchy¶

ascicat
├── ASCICalculator          # Main entry point
├── config
│   ├── ReactionConfig      # Reaction parameters
│   ├── ASCIConstants       # Global constants
│   └── get_reaction_config # Config retrieval
├── scoring
│   ├── ScoringFunctions    # All scoring methods
│   └── ActivityScorer      # Activity-specific
├── visualizer
│   └── Visualizer          # Figure generation
├── analyzer
│   └── Analyzer            # Statistical analysis
└── sensitivity
    ├── SensitivityAnalyzer # Weight sensitivity
    └── SensitivityVisualizer # Sensitivity plots

Common Patterns¶

Basic Workflow¶

from ascicat import ASCICalculator

calc = ASCICalculator(reaction='HER')
calc.load_data('data.csv')
results = calc.calculate_asci(w_a=0.33, w_s=0.33, w_c=0.34)
top = calc.get_top_catalysts(n=10)

With Visualization¶

from ascicat import ASCICalculator
from ascicat.visualizer import Visualizer

calc = ASCICalculator(reaction='HER')
calc.load_data('data.csv')
results = calc.calculate_asci()

viz = Visualizer(results, calc.config)
viz.generate_all_outputs(output_dir='figures/')

With Sensitivity Analysis¶

from ascicat import ASCICalculator
from ascicat.sensitivity import run_enhanced_sensitivity_analysis

calc = ASCICalculator(reaction='HER')
calc.load_data('data.csv')

results = run_enhanced_sensitivity_analysis(
    calculator=calc,
    output_dir='sensitivity/'
)

Type Annotations¶

ASCICat uses type hints throughout:

from typing import Dict, List, Tuple, Optional
import pandas as pd
import numpy as np

def calculate_asci(
    w_a: float,
    w_s: float,
    w_c: float,
    show_progress: bool = True
) -> pd.DataFrame:
    ...