// This module provides functions to convert chemical representations using a REST API. import api from "./api"; import { AxiosError } from "axios"; import type { MultipleFormatsResult, CdxConversionResult, XYZBatchConversionResult, XYZConversionOptions, } from "../types/api"; const CONVERT_URL = "/convert"; /** * Generate 2D coordinates for a molecule */ export const generate2DCoordinates = async (smiles: string, toolkit = "cdk"): Promise => { try { const response = await api.get(`${CONVERT_URL}/mol2D`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate 2D coordinates: ${message}`); } }; /** * Generate 3D coordinates for a molecule */ export const generate3DCoordinates = async ( smiles: string, toolkit = "openbabel" ): Promise => { try { const response = await api.get(`${CONVERT_URL}/mol3D`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate 3D coordinates: ${message}`); } }; /** * Generate SMILES from IUPAC name or SELFIES */ export const generateSMILES = async ( inputText: string, representation = "iupac", converter = "opsin" ): Promise => { try { const response = await api.get(`${CONVERT_URL}/smiles`, { params: { input_text: inputText, representation, converter }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate SMILES: ${message}`); } }; /** * Generate canonical SMILES */ export const generateCanonicalSMILES = async (smiles: string, toolkit = "cdk"): Promise => { try { const response = await api.get(`${CONVERT_URL}/canonicalsmiles`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate canonical SMILES: ${message}`); } }; /** * Generate CXSMILES (ChemAxon Extended SMILES) */ export const generateCXSMILES = async (smiles: string, toolkit = "cdk"): Promise => { try { const response = await api.get(`${CONVERT_URL}/cxsmiles`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate CXSMILES: ${message}`); } }; /** * Generate InChI (IUPAC International Chemical Identifier) */ export const generateInChI = async (smiles: string, toolkit = "cdk"): Promise => { try { const response = await api.get(`${CONVERT_URL}/inchi`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate InChI: ${message}`); } }; /** * Generate InChI Key */ export const generateInChIKey = async (smiles: string, toolkit = "cdk"): Promise => { try { const response = await api.get(`${CONVERT_URL}/inchikey`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate InChI Key: ${message}`); } }; /** * Generate SELFIES (Self-Referencing Embedded Strings) */ export const generateSELFIES = async (smiles: string): Promise => { try { const response = await api.get(`${CONVERT_URL}/selfies`, { params: { smiles }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate SELFIES: ${message}`); } }; /** * Generate SMARTS pattern */ export const generateSMARTS = async (smiles: string, toolkit = "rdkit"): Promise => { try { const response = await api.get(`${CONVERT_URL}/smarts`, { params: { smiles, toolkit }, responseType: "text", }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate SMARTS: ${message}`); } }; /** * Convert MOL/SDF block to SMILES */ export const molblockToSMILES = async (molblock: string, toolkit = "cdk"): Promise => { try { // Get the base URL from the api instance or use default const baseURL = api.defaults.baseURL; // Use fetch API instead of axios to ensure proper text/plain handling const response = await fetch(`${baseURL}${CONVERT_URL}/molblock?toolkit=${toolkit}`, { method: "POST", headers: { "Content-Type": "text/plain; charset=utf-8", Accept: "application/json", }, body: molblock, // Send molblock as plain text }); if (!response.ok) { let errorMsg = `Error ${response.status}: ${response.statusText}`; try { const errorData = (await response.json()) as { detail?: string }; errorMsg = errorData.detail || errorMsg; } catch (_jsonError) { // Ignore if response is not JSON } throw new Error(errorMsg); } // Get the response as text and clean it up let result = await response.text(); // Remove surrounding quotes if present if (result.startsWith('"') && result.endsWith('"')) { result = result.substring(1, result.length - 1); } return result; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to convert MOL/SDF to SMILES: ${message}`); } }; /** * Generate multiple formats at once */ export const generateMultipleFormats = async ( smiles: string, toolkit = "cdk" ): Promise => { try { const response = await api.get(`${CONVERT_URL}/formats`, { params: { smiles, toolkit }, }); return response.data; } catch (error) { const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(`Failed to generate multiple formats: ${message}`); } }; /** * Convert a CDX or CDXML file to a MOL block */ export const convertCDXToMol = async (file: File): Promise => { const formData = new FormData(); formData.append("file", file); try { const response = await api.post(`${CONVERT_URL}/cdx-to-mol`, formData, { headers: { "Content-Type": "multipart/form-data" }, }); return response.data.molblock; } catch (error) { const axiosError = error as AxiosError<{ detail?: string }>; const detail = axiosError.response?.data?.detail; const message = error instanceof Error ? error.message : "Unknown error"; throw new Error(detail || `Failed to convert CDX file: ${message}`); } }; /** * Convert an XYZ-coordinate block to SMILES, InChI, InChIKey, MOL, and SDF. * * Uses the RDKit xyz2mol algorithm by default (charge-aware bond perception). * Pass ``toolkit: "openbabel"`` for the distance-based fallback (best for * neutral species — OpenBabel ignores ``charge`` and ``useHueckel``). */ export const convertXYZ = async ( xyz: string, options: XYZConversionOptions = {} ): Promise => { const { charge = 0, useHueckel = false, toolkit = "rdkit" } = options; const baseURL = api.defaults.baseURL; const params = new URLSearchParams({ charge: String(charge), use_huckel: String(useHueckel), toolkit, }); try { const response = await fetch(`${baseURL}${CONVERT_URL}/xyz?${params.toString()}`, { method: "POST", headers: { "Content-Type": "text/plain; charset=utf-8", Accept: "application/json", }, body: xyz, }); if (!response.ok) { let detail = `Error ${response.status}: ${response.statusText}`; try { const errorData = (await response.json()) as { detail?: string }; if (errorData.detail) detail = errorData.detail; } catch (_jsonError) { // Response was not JSON; fall back to status text. } throw new Error(detail); } return (await response.json()) as XYZBatchConversionResult; } catch (error) { if (error instanceof Error) throw error; throw new Error("Failed to convert XYZ block: Unknown error"); } }; // Assemble all functions into a service object const convertService = { generate2DCoordinates, generate3DCoordinates, generateSMILES, generateCanonicalSMILES, generateCXSMILES, generateInChI, generateInChIKey, generateSELFIES, generateSMARTS, molblockToSMILES, generateMultipleFormats, convertCDXToMol, convertXYZ, }; export default convertService;