public static NInchiInputData GetInputFromAuxInfo(string auxInfo)
{
if (auxInfo == null)
{
throw new ArgumentNullException(nameof(auxInfo), "Null AuxInfo");
}
var native_output = new InchiInpData();
var iiii = Marshal.AllocHGlobal(Marshal.SizeOf(typeof(Inchi_Input)));
try
{
native_output.pInp = iiii;
int ret;
ret = Get_inchi_Input_FromAuxInfo(auxInfo, 0, 0, out native_output);
NInchiInput oos = new NInchiInput();
Inchi_Input *pii = (Inchi_Input *)native_output.pInp.ToPointer();
{
CreateAtoms(oos, pii->num_atoms, pii->atom);
CreateBonds(oos, pii->num_atoms, pii->atom);
CreateStereos(oos, pii->num_stereo0D, pii->stereo0D);
}
var oo = new NInchiInputData(ret, oos, native_output.bChiral, new string(native_output.szErrMsg));
return(oo);
}
finally
{
Free_inchi_Input((Inchi_Input *)iiii.ToPointer());
}
}
public void TestAuxinfo2Input()
{
// START SNIPPET: auxinfo2input
NInchiInputData data = NInchiWrapper.GetInputFromAuxInfo("AuxInfo=1/1/N:4,1,2,3,5,6/"
+ "E:(5,6)/it:im/rA:6CCNCOO/rB:s1;N1;s1;s2;d2;/rC:264,968,0;295,985,0;233,986,0;"
+ "264,932,0;326,967,0;295,1021,0;");
InChIReturnCode ret = data.ReturnStatus;
NInchiInput input = data.Input;
// END SNIPPET: auxinfo2input
}
