/* (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. */ /**************************************************************************** * Counts the number of rotatable bonds in the input compound file and * outputs the maximum number of rotomers and the rotomer distribution ****************************************************************************/ using System; using System.Collections.Generic; using OpenEye.OEChem; public class RotorCount { public static void Main(string[] args) { if (args.Length != 1) { OEChem.OEThrow.Usage("RotorCount "); } oemolistream ifs = new oemolistream(); if (!ifs.open(args[0])) { OEChem.OEThrow.Fatal("Unable to open " + args[0] + " for reading"); } List rotcounts = new List(); OEMol mol = new OEMol(); while (OEChem.OEReadMolecule(ifs, mol)) { uint nrots = OEChem.OECount(mol, new OEIsRotor()); while (nrots >= rotcounts.Count) { rotcounts.Add(0); } rotcounts[(int)nrots] += 1; } int maxrots = rotcounts.Count-1; Console.WriteLine("Max rotors: " + maxrots); Console.WriteLine("Rotorcount distribution:"); for (int i = 0; i < rotcounts.Count; i++) { Console.WriteLine("\t" + i + ":\t" + rotcounts[i]); } } }