src/config/settings.py

"""
Configuration Settings Module

This module contains configuration settings and constants
for the drug discovery application.
"""

# Drug discovery molecules
DRUG_SMILES = [
    "CC1=CC=C(C=C1)C(C)NC(=O)C2=CC=C(C=C2)Cl",  # Ibuprofen
    "CC1=CC=C(C=C1)C(C)NC(=O)C2=CC=C(C=C2)F",   # Flurbiprofen
    "CC1=CC=C(C=C1)C(C)NC(=O)C2=CC=C(C=C2)Br",  # Bromfenac
    "CC1=CC=C(C=C1)C(C)NC(=O)C2=CC=C(C=C2)I",   # Iodofenac
    "CC1=CC=C(C=C1)C(C)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]",  # Nitrofenac
]

# Common drug discovery molecules
COMMON_SMILES = [
    "C[C@H](N)C(=O)O",  # Alanine (amino acid)
    "CC(=O)OC1=CC=CC=C1C(=O)O",  # Aspirin (NSAID)
    "CCN(CC)CC",  # Triethylamine (base)
    "c1ccccc1O",  # Phenol (aromatic)
    "CC(C)CC(=O)O",  # Valeric acid (fatty acid)
    "CN1C=NC2=C1N=CN2",  # Adenine (nucleobase)
    "O=C(O)C1=CC=CC=C1",  # Benzoic acid (aromatic acid)
    "C1CCCCC1",  # Cyclohexane (cycloalkane)
    "CC(=O)N1CCCCC1",  # N-methylpiperidine (amine)
]

# AI Model Configuration
AI_MODEL = "openai/gpt-oss-20b"
AI_MAX_TOKENS = 512
AI_TEMPERATURE = 0.7
AI_TOP_P = 0.9

# UI Configuration
DEFAULT_SMILES = "C[C@H](N)C(=O)O"  # Alanine
DEFAULT_VARIATIONS_COUNT = 12
DEFAULT_GRID_COLUMNS = 4
MAX_GRID_COLUMNS = 8
MIN_VARIATIONS = 6
MAX_VARIATIONS = 24

# Image Configuration
MOLECULE_IMAGE_SIZE = (300, 300)
PREVIEW_IMAGE_SIZE = (200, 200)
GALLERY_IMAGE_SIZE = (200, 200)
VARIATION_IMAGE_SIZES = [(150, 150), (180, 180), (200, 200), (160, 160)]

# CSS Styling
CUSTOM_CSS = """
/* Full width layout */
.gradio-container {
    max-width: 100% !important;
    width: 100% !important;
}

.gradio-container .container {
    max-width: 100% !important;
    width: 100% !important;
}

/* Ensure rows use full width */
.gr-row {
    width: 100% !important;
    max-width: 100% !important;
}

.gr-column {
    width: 100% !important;
    max-width: 100% !important;
}

/* Make images responsive to zoom */
.gr-image {
    width: 100% !important;
    height: auto !important;
    max-width: 100% !important;
    object-fit: contain !important;
}

/* Responsive text scaling */
.gr-markdown {
    width: 100% !important;
    max-width: 100% !important;
    word-wrap: break-word !important;
    overflow-wrap: break-word !important;
}

/* Left column spacing */
.gr-column:first-child {
    padding-right: 20px;
    min-width: 300px;
}

/* Right column spacing */
.gr-column:last-child {
    padding-left: 20px;
    min-width: 400px;
}
#main_structure {
    border: none;
    border-radius: 12px;
    background: transparent;
    width: 100%;
    max-width: 100%;
    height: auto;
    max-height: 350px;
    overflow: hidden;
    object-fit: contain;
    margin: 5px 0;
    /* Make responsive to zoom */
    min-height: 200px;
    resize: both;
}

/* Seamless properties display */
.seamless-properties {
    background: transparent;
    border: none;
    padding: 8px 0;
    margin: 5px 0;
    font-size: 13px;
    color: #e2e8f0;
    text-align: left;
    line-height: 1.4;
    /* Make responsive to zoom */
    width: 100%;
    max-width: 100%;
    overflow-wrap: break-word;
    word-wrap: break-word;
}

.seamless-properties h1, .seamless-properties h2, .seamless-properties h3 {
    margin: 0 0 8px 0;
    color: #f7fafc;
    font-weight: bold;
}

.seamless-properties p {
    margin: 4px 0;
    color: #e2e8f0;
}

.seamless-properties ul {
    margin: 4px 0;
    padding-left: 20px;
    color: #e2e8f0;
}

.seamless-properties li {
    color: #e2e8f0;
}

.seamless-properties strong {
    color: #f7fafc;
    font-weight: bold;
}

.seamless-properties em {
    color: #a0aec0;
    font-style: italic;
}

#variations_gallery {
    border: none;
    border-radius: 12px;
    background: transparent;
    max-height: 300px;
    overflow-y: auto;
    margin: 5px 0;
}

#variations_container {
    margin-top: 5px;
}

#variations_gallery .gallery-item {
    border: 1px solid #4a5568;
    border-radius: 8px;
    margin: 3px;
    transition: all 0.3s ease;
    background: #1a202c;
    /* Better aspect ratio for chemical structures */
    aspect-ratio: 1.3 / 1;
    min-width: 200px;
    max-width: 250px;
}

#variations_gallery .gallery-item:hover {
    border-color: #68d391;
    transform: scale(1.05);
    box-shadow: 0 4px 12px rgba(104, 211, 145, 0.3);
    background: #2d3748;
}

/* Ensure images fill the wider cells properly */
#variations_gallery .gallery-item img {
    width: 100%;
    height: 100%;
    object-fit: contain;
    border-radius: 6px;
}

#variations_container {
    max-height: 600px;
    overflow-y: auto;
    padding: 10px;
}

#selected_smiles, #selected_style {
    background: #f5f5f5;
    border: 1px solid #ddd;
    border-radius: 5px;
}

.page-info {
    text-align: center;
    font-weight: bold;
    color: #666;
}

.grid-controls {
    background: #f0f0f0;
    padding: 10px;
    border-radius: 8px;
    margin: 10px 0;
}

/* Compact properties display */
.compact-properties {
    background: #2d3748;
    border: 1px solid #4a5568;
    border-radius: 8px;
    padding: 15px;
    margin: 10px 0;
    font-size: 13px;
    color: #e2e8f0 !important;
    text-align: left;
    min-height: 60px;
    max-height: 200px;
    overflow-y: auto;
    line-height: 1.4;
}

.compact-properties h1, .compact-properties h2, .compact-properties h3 {
    margin: 0 0 8px 0;
    color: #f7fafc !important;
    font-weight: bold;
}

.compact-properties p {
    margin: 4px 0;
    color: #e2e8f0 !important;
}

.compact-properties ul {
    margin: 4px 0;
    padding-left: 20px;
    color: #e2e8f0 !important;
}

.compact-properties li {
    color: #e2e8f0 !important;
}

.compact-properties strong {
    color: #f7fafc !important;
    font-weight: bold;
}

.compact-properties em {
    color: #a0aec0 !important;
    font-style: italic;
}

/* Force text visibility - override any conflicting styles */
.compact-properties * {
    color: #e2e8f0 !important;
}

.compact-properties h1, .compact-properties h2, .compact-properties h3, .compact-properties strong {
    color: #f7fafc !important;
}

/* Ensure markdown content is visible */
.compact-properties .markdown {
    color: #e2e8f0 !important;
}

.compact-properties .markdown h1, .compact-properties .markdown h2, .compact-properties .markdown h3 {
    color: #f7fafc !important;
}

.compact-properties .markdown strong {
    color: #f7fafc !important;
}

/* Popup notification system */
.notification-popup {
    position: fixed;
    top: 20px;
    right: 20px;
    background: #2d3748;
    color: #e2e8f0;
    padding: 12px 20px;
    border-radius: 8px;
    border-left: 4px solid #68d391;
    box-shadow: 0 4px 12px rgba(0, 0, 0, 0.3);
    z-index: 1000;
    font-size: 14px;
    font-weight: 500;
    max-width: 300px;
    opacity: 0;
    transform: translateX(100%);
    transition: all 0.3s ease-in-out;
}

.notification-popup.show {
    opacity: 1;
    transform: translateX(0);
}

.notification-popup.error {
    border-left-color: #f56565;
}

.notification-popup.warning {
    border-left-color: #ed8936;
}

.notification-popup.info {
    border-left-color: #4299e1;
}

/* Success notification */
.notification-popup.success {
    border-left-color: #68d391;
}

/* Auto-hide animation */
.notification-popup.auto-hide {
    animation: slideOut 0.3s ease-in-out 2.5s forwards;
}

@keyframes slideOut {
    to {
        opacity: 0;
        transform: translateX(100%);
    }
}

/* Spacer styling */
.spacer {
    margin: 20px 0;
    opacity: 0.3;
}

/* Notification container */
#notification-container {
    position: fixed;
    top: 20px;
    right: 20px;
    z-index: 1000;
    pointer-events: none;
}

/* Temporary notification display */
.temp-notification {
    background: #2d3748;
    color: #e2e8f0;
    padding: 12px 20px;
    border-radius: 8px;
    border-left: 4px solid #68d391;
    box-shadow: 0 4px 12px rgba(0, 0, 0, 0.3);
    margin-bottom: 10px;
    font-size: 14px;
    font-weight: 500;
    max-width: 300px;
    opacity: 1;
    transform: translateX(0);
    transition: all 0.3s ease-in-out;
    pointer-events: auto;
}

.temp-notification.error {
    border-left-color: #f56565;
}

.temp-notification.warning {
    border-left-color: #ed8936;
}

.temp-notification.info {
    border-left-color: #4299e1;
}

.temp-notification.success {
    border-left-color: #68d391;
}
"""