Created
December 15, 2008 10:10
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using System.Collections.Generic; | |
using System.IO; | |
using System.Linq; | |
using OpenBabel; | |
namespace OBDotNetExamples | |
{ | |
public static class OBReader | |
{ | |
private static OBConversion obc; | |
//store the supported file formats. | |
private static HashSet<string> validExt; | |
static OBReader() | |
{ | |
obc = new OBConversion(); | |
validExt = new HashSet<string>(); | |
foreach(string s in obc.GetSupportedInputFormat()) | |
{ | |
validExt.Add(s.Remove(s.IndexOf(' '))); | |
} | |
} | |
public static OBMol ReadMol(string fileName) | |
{ | |
return ReadFiles(fileName).First(); | |
} | |
public static IEnumerable<OBMol> ReadFiles(params string[] fileNames) | |
{ | |
OBMol obMol = new OBMol(); | |
foreach (string fileName in fileNames) | |
{ | |
if (!File.Exists(fileName)) | |
throw new FileNotFoundException("Could not find file : " + fileName); | |
string ext = fileName.Substring(fileName.LastIndexOf(".") + 1); | |
if (!validExt.Contains(ext)) | |
throw new IOException("Unsupported file type: " + fileName); | |
obc.SetInFormat(ext); | |
if(obc.ReadFile(obMol,fileName)) | |
yield return obMol; | |
while(obc.Read(obMol)) | |
yield return obMol; | |
} | |
}//end ReadFiles(params string[] files) | |
} | |
} |
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