/// <summary>
/// 读取SDF文件中的内容，并赋值给List<SDFSection>对象。该功能通过Openbabel开源项目实现
/// </summary>
/// <param name="fileName">SDF文件名</param>
/// <returns></returns>
public static List <SDFSection> ReadSDF(string fileName)
{
List <SDFSection> result = new List <SDFSection>();
OBConversion conv = new OBConversion();
OBMol mol = new OBMol();
conv.SetInFormat("sdf");
conv.ReadFile(mol, fileName);
do //遍历SDF文件并赋值
{
SDFSection section = new SDFSection();
conv.SetOutFormat("mol");
section.MolFile = conv.WriteString(mol);
var data = mol.GetAllData(1);
foreach (var d in data)
{
if (d.GetOrigin().ToString() == "fileformatInput")
{
section.Properties.Add(new SDFProperty
{
Name = d.GetAttribute(),
Value = d.GetValue(),
});
}
}
result.Add(section);
} while (conv.Read(mol));
return(result);
}
