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CLI for Mixture DCN Predictor
Interactive command-line interface for predicting Derived Cetane Number (DCN)
of fuel mixtures using SMILES input.
"""
from rdkit import Chem
from rdkit.Chem import Descriptors
import sys
from pathlib import Path
# Add parent directory to path for imports
sys.path.append(str(Path(__file__).parent.parent))
from core.predictors.mixture.mixture_dcn_predictor import MixtureDCNPredictor
def validate_smiles(smiles: str) -> bool:
"""Validate that a SMILES string is parseable by RDKit."""
mol = Chem.MolFromSmiles(smiles)
return mol is not None
def get_molecule_info(smiles: str) -> dict:
"""Get basic information about a molecule from SMILES."""
mol = Chem.MolFromSmiles(smiles)
if mol is None:
return None
return {
'formula': Chem.rdMolDescriptors.CalcMolFormula(mol),
'mol_weight': Descriptors.MolWt(mol),
'num_atoms': mol.GetNumAtoms()
}
def get_user_config():
"""
Collect user inputs for mixture DCN prediction.
Returns mixture composition (SMILES + mole fractions).
"""
print("\n" + "="*70)
print("MIXTURE DCN PREDICTOR - Configuration")
print("="*70)
# Get number of components
while True:
number_of_components = input("\nEnter number of components in the mixture (e.g., 2-10): ").strip()
if not number_of_components.isdigit():
print("❌ Invalid input. Please enter a positive integer.")
continue
num_comp = int(number_of_components)
if num_comp < 2:
print("❌ Mixture must have at least 2 components.")
print(" For single-component prediction, use the pure component predictor.")
continue
if num_comp > 11:
print("⚠ Warning: Model trained on max 11 components. Limiting to 11.")
num_comp = 11
break
print(f"\n✓ Configuring mixture with {num_comp} components")
print("-" * 70)
# Collect SMILES and mole fractions
components = []
total_fraction = 0.0
for i in range(num_comp):
print(f"\n📋 Component {i+1}/{num_comp}:")
print("-" * 40)
# Get SMILES
while True:
smiles = input(f" Enter SMILES: ").strip()
if not smiles:
print(" ❌ SMILES cannot be empty.")
continue
if not validate_smiles(smiles):
print(f" ❌ Invalid SMILES: '{smiles}'")
print(" Please enter a valid SMILES string.")
continue
# Show molecule info
mol_info = get_molecule_info(smiles)
print(f" ✓ Valid molecule: {mol_info['formula']} (MW: {mol_info['mol_weight']:.2f})")
break
# Get mole fraction
while True:
# For last component, auto-calculate remaining fraction
if i == num_comp - 1:
remaining = 1.0 - total_fraction
print(f" Mole fraction: {remaining:.4f} (auto-calculated)")
mole_frac = remaining
break
frac_input = input(f" Enter mole fraction (0-1, remaining: {1.0 - total_fraction:.4f}): ").strip()
try:
mole_frac = float(frac_input)
except ValueError:
print(" ❌ Invalid input. Please enter a number between 0 and 1.")
continue
if mole_frac < 0 or mole_frac > 1:
print(" ❌ Mole fraction must be between 0 and 1.")
continue
if total_fraction + mole_frac > 1.0:
print(f" ❌ Total would exceed 1.0 (current total: {total_fraction:.4f})")
continue
if mole_frac == 0:
print(" ⚠ Warning: Zero mole fraction. Component will have no effect.")
break
components.append({
'smiles': smiles,
'mole_fraction': mole_frac,
'formula': mol_info['formula']
})
total_fraction += mole_frac
print(f" ✓ Component added (Total fraction so far: {total_fraction:.4f})")
# Validate total
if abs(total_fraction - 1.0) > 1e-6:
print(f"\n⚠ Warning: Mole fractions sum to {total_fraction:.6f}, normalizing to 1.0")
for comp in components:
comp['mole_fraction'] /= total_fraction
return components
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