/* (C) 2022 Cadence Design Systems, Inc. (Cadence) All rights reserved. TERMS FOR USE OF SAMPLE CODE The software below ("Sample Code") is provided to current licensees or subscribers of Cadence products or SaaS offerings (each a "Customer"). Customer is hereby permitted to use, copy, and modify the Sample Code, subject to these terms. Cadence claims no rights to Customer's modifications. Modification of Sample Code is at Customer's sole and exclusive risk. Sample Code may require Customer to have a then current license or subscription to the applicable Cadence offering. THE SAMPLE CODE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED. OPENEYE DISCLAIMS ALL WARRANTIES, INCLUDING, BUT NOT LIMITED TO, WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. In no event shall Cadence be liable for any damages or liability in connection with the Sample Code or its use. */ /**************************************************************************** * Rename SDF molecules by specified field ****************************************************************************/ using System; using OpenEye.OEChem; public class SDFRename { public static void ProcessFile(string field, oemolistream ifs, oemolostream ofs) { OEGraphMol mol = new OEGraphMol(); while (OEChem.OEReadMolecule(ifs, mol)) { if (OEChem.OEHasSDData(mol, field)) { mol.SetTitle(OEChem.OEGetSDData(mol, field)); } else { OEChem.OEThrow.Warning("Renaming of molecule " + mol.GetTitle() + " failed; no field " + field); } OEChem.OEWriteMolecule(ofs, mol); } } public static void Main(string[] args) { if (args.Length != 3) { OEChem.OEThrow.Usage("SDFRename "); } oemolistream ifs = new oemolistream(); if (!ifs.open(args[1])) { OEChem.OEThrow.Fatal("Unable to open " + args[1] + " for reading"); } if (!OEChem.OEIsSDDataFormat(ifs.GetFormat())) { OEChem.OEThrow.Fatal("Only works for input file formats that support SD data (sdf,oeb,csv)"); } oemolostream ofs = new oemolostream(); if (!ofs.open(args[2])) { OEChem.OEThrow.Fatal("Unable to open " + args[2] + " for writing"); } ProcessFile(args[0], ifs, ofs); } }