export interface EndpointResult {
  prob: number;
  pred: number;
  label: string;
}

export interface PredictionResult {
  smiles: string;
  name: string;
  pred: Record<string, EndpointResult>;
  meta: { model_version: string };
}

export interface EndpointCategory {
  name: string;
  color: string;
  bgColor: string;
  endpoints: string[];
}

export interface CompoundData {
  name?: string;
  smiles: string;
  molecular_weight: number;
  Clint: number;
  logP: number;
  pKa: number;
  solubility: number;
  permeability: number;
  plasma_protein_binding: number;
  fu_in_vitro: number;
}

export interface NCAData {
  Cmax?: number;
  Tmax?: number;
  AUClast?: number;
  AUC?: number;
  AUCINF_obs?: number;
  AUCINF?: number;
  AUCINF_pred?: number;
  Lambda_z?: number;
  Cl_obs?: number;
  Vz_obs?: number;
  F?: number;
  ka?: number;
  [key: string]: number | undefined;
}

export interface ConcentrationData {
  time: number[];
  plasma_conc: number[];
  liver_cell_conc: number[];
  kidney_cell_conc: number[];
  brain_cell_conc: number[];
  muscle_cell_conc: number[];
  fat_cell_conc: number[];
}

export interface PBPKSimulationResult {
  status: string;
  drug_name: string;
  drug_data: Record<string, unknown>;
  nca_data: NCAData;
  concentrations: ConcentrationData;
  modelOptions: {
    useADMET: boolean;
    useClearance: boolean;
  };
}

export const ENDPOINT_CATEGORIES: EndpointCategory[] = [
  {
    name: "CYP Substrate",
    color: "text-blue-400",
    bgColor: "bg-blue-500/20 border-blue-500/30",
    endpoints: [
      "cyp450_1a2_substrate.cls",
      "cyp450_2c9_substrate.cls",
      "cyp450_2d6_substrate.cls",
      "cyp450_3a4_substrate.cls",
    ],
  },
  {
    name: "CYP Inhibitor",
    color: "text-purple-400",
    bgColor: "bg-purple-500/20 border-purple-500/30",
    endpoints: [
      "cyp450_2c19_inhibitor.cls",
      "cyp450_2c9_inhibitor.cls",
      "cyp450_2d6_inhibitor.cls",
      "cyp450_3a4_inhibitor.cls",
      "cyp_inhibitory_promiscuity.cls",
    ],
  },
  {
    name: "Toxicity",
    color: "text-red-400",
    bgColor: "bg-red-500/20 border-red-500/30",
    endpoints: [
      "ames_toxicity.cls",
      "carcinogenicity.cls",
      "herg_inhibitor_1.cls",
      "herg_inhibitor_2.cls",
    ],
  },
  {
    name: "Absorption / Distribution",
    color: "text-green-400",
    bgColor: "bg-green-500/20 border-green-500/30",
    endpoints: ["bbb.cls", "caco2.cls", "hia.cls", "biodegradation.cls"],
  },
  {
    name: "Transporter",
    color: "text-amber-400",
    bgColor: "bg-amber-500/20 border-amber-500/30",
    endpoints: [
      "p_glycoprotein_inhibitor_1.cls",
      "p_glycoprotein_inhibitor_2.cls",
      "p_glycoprotein_substrate.cls",
      "renal_organic_cation_transporter.cls",
    ],
  },
];

export const ENDPOINT_DISPLAY_NAMES: Record<string, string> = {
  "ames_toxicity.cls": "Ames Toxicity",
  "bbb.cls": "BBB Permeability",
  "biodegradation.cls": "Biodegradation",
  "caco2.cls": "Caco-2 Permeability",
  "carcinogenicity.cls": "Carcinogenicity",
  "cyp450_1a2_substrate.cls": "CYP1A2 Substrate",
  "cyp450_2c19_inhibitor.cls": "CYP2C19 Inhibitor",
  "cyp450_2c9_inhibitor.cls": "CYP2C9 Inhibitor",
  "cyp450_2c9_substrate.cls": "CYP2C9 Substrate",
  "cyp450_2d6_inhibitor.cls": "CYP2D6 Inhibitor",
  "cyp450_2d6_substrate.cls": "CYP2D6 Substrate",
  "cyp450_3a4_inhibitor.cls": "CYP3A4 Inhibitor",
  "cyp450_3a4_substrate.cls": "CYP3A4 Substrate",
  "cyp_inhibitory_promiscuity.cls": "CYP Inhibitory Promiscuity",
  "herg_inhibitor_1.cls": "hERG Inhibitor (Type 1)",
  "herg_inhibitor_2.cls": "hERG Inhibitor (Type 2)",
  "hia.cls": "Human Intestinal Absorption",
  "p_glycoprotein_inhibitor_1.cls": "P-gp Inhibitor (Type 1)",
  "p_glycoprotein_inhibitor_2.cls": "P-gp Inhibitor (Type 2)",
  "p_glycoprotein_substrate.cls": "P-gp Substrate",
  "renal_organic_cation_transporter.cls": "Renal OCT Inhibitor",
};

export const SAMPLE_PREDICTIONS: PredictionResult[] = [
  {
    smiles: "CCO",
    name: "Ethanol",
    pred: {
      "ames_toxicity.cls": { prob: 0.9085, pred: 1, label: "Non AMES toxic" },
      "bbb.cls": { prob: 0.9986, pred: 1, label: "True" },
      "biodegradation.cls": { prob: 0.9934, pred: 1, label: "Ready biodegradable" },
      "caco2.cls": { prob: 0.9956, pred: 1, label: "True" },
      "carcinogenicity.cls": { prob: 0.0195, pred: 0, label: "Carcinogens " },
      "cyp450_1a2_substrate.cls": { prob: 0.215, pred: 0, label: "Non-substrate" },
      "cyp450_2c19_inhibitor.cls": { prob: 0.999, pred: 1, label: "Non-inhibitor" },
      "cyp450_2c9_inhibitor.cls": { prob: 0.9249, pred: 1, label: "Non-inhibitor" },
      "cyp450_2c9_substrate.cls": { prob: 0.0001, pred: 0, label: "Non-substrate" },
      "cyp450_2d6_inhibitor.cls": { prob: 0.9998, pred: 1, label: "Non-inhibitor" },
      "cyp450_2d6_substrate.cls": { prob: 0.0016, pred: 0, label: "Non-substrate" },
      "cyp450_3a4_inhibitor.cls": { prob: 0.9998, pred: 1, label: "Non-inhibitor" },
      "cyp450_3a4_substrate.cls": { prob: 0.001, pred: 0, label: "Non-substrate" },
      "cyp_inhibitory_promiscuity.cls": { prob: 0.9996, pred: 1, label: "Low CYP Inhibitory Promiscuity" },
      "herg_inhibitor_1.cls": { prob: 0.9636, pred: 1, label: "Weak inhibitor" },
      "herg_inhibitor_2.cls": { prob: 0.9998, pred: 1, label: "Non-inhibitor" },
      "hia.cls": { prob: 0.9878, pred: 1, label: "True" },
      "p_glycoprotein_inhibitor_1.cls": { prob: 0.9997, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_inhibitor_2.cls": { prob: 0.9999, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_substrate.cls": { prob: 0.0082, pred: 0, label: "Non-substrate" },
      "renal_organic_cation_transporter.cls": { prob: 0.9999, pred: 1, label: "Non-inhibitor" },
    },
    meta: { model_version: "admet_smiles_merge_didb_seed202" },
  },
  {
    smiles: "CC(=O)Oc1ccccc1C(=O)O",
    name: "Aspirin",
    pred: {
      "ames_toxicity.cls": { prob: 0.8721, pred: 1, label: "Non AMES toxic" },
      "bbb.cls": { prob: 0.8345, pred: 1, label: "True" },
      "biodegradation.cls": { prob: 0.7823, pred: 1, label: "Ready biodegradable" },
      "caco2.cls": { prob: 0.9234, pred: 1, label: "True" },
      "carcinogenicity.cls": { prob: 0.8912, pred: 1, label: "Non-carcinogens" },
      "cyp450_1a2_substrate.cls": { prob: 0.1234, pred: 0, label: "Non-substrate" },
      "cyp450_2c19_inhibitor.cls": { prob: 0.9567, pred: 1, label: "Non-inhibitor" },
      "cyp450_2c9_inhibitor.cls": { prob: 0.3456, pred: 0, label: "Inhibitor" },
      "cyp450_2c9_substrate.cls": { prob: 0.789, pred: 1, label: "Substrate" },
      "cyp450_2d6_inhibitor.cls": { prob: 0.9876, pred: 1, label: "Non-inhibitor" },
      "cyp450_2d6_substrate.cls": { prob: 0.0234, pred: 0, label: "Non-substrate" },
      "cyp450_3a4_inhibitor.cls": { prob: 0.9654, pred: 1, label: "Non-inhibitor" },
      "cyp450_3a4_substrate.cls": { prob: 0.1567, pred: 0, label: "Non-substrate" },
      "cyp_inhibitory_promiscuity.cls": { prob: 0.9234, pred: 1, label: "Low CYP Inhibitory Promiscuity" },
      "herg_inhibitor_1.cls": { prob: 0.9456, pred: 1, label: "Weak inhibitor" },
      "herg_inhibitor_2.cls": { prob: 0.9789, pred: 1, label: "Non-inhibitor" },
      "hia.cls": { prob: 0.9912, pred: 1, label: "True" },
      "p_glycoprotein_inhibitor_1.cls": { prob: 0.9876, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_inhibitor_2.cls": { prob: 0.9934, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_substrate.cls": { prob: 0.0567, pred: 0, label: "Non-substrate" },
      "renal_organic_cation_transporter.cls": { prob: 0.9987, pred: 1, label: "Non-inhibitor" },
    },
    meta: { model_version: "admet_smiles_merge_didb_seed202" },
  },
  {
    smiles: "Cn1c(=O)c2c(ncn2C)n(C)c1=O",
    name: "Caffeine",
    pred: {
      "ames_toxicity.cls": { prob: 0.7654, pred: 1, label: "Non AMES toxic" },
      "bbb.cls": { prob: 0.9567, pred: 1, label: "True" },
      "biodegradation.cls": { prob: 0.3456, pred: 0, label: "Not ready biodegradable" },
      "caco2.cls": { prob: 0.9123, pred: 1, label: "True" },
      "carcinogenicity.cls": { prob: 0.9345, pred: 1, label: "Non-carcinogens" },
      "cyp450_1a2_substrate.cls": { prob: 0.8765, pred: 1, label: "Substrate" },
      "cyp450_2c19_inhibitor.cls": { prob: 0.8234, pred: 1, label: "Non-inhibitor" },
      "cyp450_2c9_inhibitor.cls": { prob: 0.8901, pred: 1, label: "Non-inhibitor" },
      "cyp450_2c9_substrate.cls": { prob: 0.0345, pred: 0, label: "Non-substrate" },
      "cyp450_2d6_inhibitor.cls": { prob: 0.9234, pred: 1, label: "Non-inhibitor" },
      "cyp450_2d6_substrate.cls": { prob: 0.0567, pred: 0, label: "Non-substrate" },
      "cyp450_3a4_inhibitor.cls": { prob: 0.789, pred: 1, label: "Non-inhibitor" },
      "cyp450_3a4_substrate.cls": { prob: 0.6789, pred: 1, label: "Substrate" },
      "cyp_inhibitory_promiscuity.cls": { prob: 0.8567, pred: 1, label: "Low CYP Inhibitory Promiscuity" },
      "herg_inhibitor_1.cls": { prob: 0.9123, pred: 1, label: "Weak inhibitor" },
      "herg_inhibitor_2.cls": { prob: 0.9567, pred: 1, label: "Non-inhibitor" },
      "hia.cls": { prob: 0.9876, pred: 1, label: "True" },
      "p_glycoprotein_inhibitor_1.cls": { prob: 0.9345, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_inhibitor_2.cls": { prob: 0.9678, pred: 1, label: "Non-inhibitor" },
      "p_glycoprotein_substrate.cls": { prob: 0.1234, pred: 0, label: "Non-substrate" },
      "renal_organic_cation_transporter.cls": { prob: 0.9876, pred: 1, label: "Non-inhibitor" },
    },
    meta: { model_version: "admet_smiles_merge_didb_seed202" },
  },
];

// Hardcoded compound database (fallback when CSV not available)
export const COMPOUNDS_DATABASE: Record<string, CompoundData> = {
  alogliptin: {
    name: "Alogliptin",
    smiles: "CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N",
    molecular_weight: 339.397,
    Clint: 3.333,
    logP: -0.9,
    pKa: 8.5,
    solubility: 19.2,
    permeability: 1.059,
    plasma_protein_binding: 20.0,
    fu_in_vitro: 0.8,
  },
  linagliptin: {
    name: "Linagliptin",
    smiles: "CC#CC(=O)N1CCC2=C(C1)N(C(=O)N2CC3=NC4=CC=CC=C4C(=N3)C)CC5=CC=C(C=C5)F",
    molecular_weight: 472.54,
    Clint: 5.0,
    logP: 1.7,
    pKa: 8.6,
    solubility: 0.9,
    permeability: 15.0,
    plasma_protein_binding: 75.0,
    fu_in_vitro: 0.25,
  },
  ibrutinib: {
    name: "Ibrutinib",
    smiles: "C=CC(=O)N1CCC(CC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N",
    molecular_weight: 440.5,
    Clint: 120.0,
    logP: 3.0,
    pKa: 3.6,
    solubility: 0.01,
    permeability: 25.0,
    plasma_protein_binding: 97.3,
    fu_in_vitro: 0.027,
  },
  vemurafenib: {
    name: "Vemurafenib",
    smiles: "CCCS(=O)(=O)NC1=CC(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C32)C4=CC=C(C=C4)Cl",
    molecular_weight: 489.92,
    Clint: 8.5,
    logP: 3.2,
    pKa: 7.9,
    solubility: 0.1,
    permeability: 12.0,
    plasma_protein_binding: 99.0,
    fu_in_vitro: 0.01,
  },
  ruxolitinib: {
    name: "Ruxolitinib",
    smiles: "N#CC1=CC=C(C=C1)C2=NC(=NC=C2)NC3CC3",
    molecular_weight: 306.37,
    Clint: 45.0,
    logP: 2.1,
    pKa: 4.2,
    solubility: 5.0,
    permeability: 20.0,
    plasma_protein_binding: 97.0,
    fu_in_vitro: 0.03,
  },
};

export function getCompoundBySmiles(smiles: string): CompoundData | null {
  for (const data of Object.values(COMPOUNDS_DATABASE)) {
    if (data.smiles === smiles) return data;
  }
  return null;
}

export function searchCompounds(query: string): string[] {
  if (!query || query.length < 2) return [];
  const lower = query.toLowerCase();
  return Object.keys(COMPOUNDS_DATABASE)
    .filter((name) => name.includes(lower))
    .slice(0, 10);
}