Error on reading ChemDraw CDX file format

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Error on reading ChemDraw CDX file format

Chong Hak Chae-2
Dear OpenBabel users,
I have downloaded the lasted version source of Openbabel 2.4.1.
I have compiled, and the babel and openbabel works fine. I can convert the CDX file format into sdf.
int count = conv.Convert();  // OK
The obgen and obprop programs works well on SDF files also.

But when I tried to use the obgen or obprop program using the same CDX file, I cannot read any molecule, and I found the program terminates with the mole empty.

char *filename = "z:/dimethylaminesimple.cdx";
ifstream ifs( filename );
OBMol mol;
mol.Clear();
conv.SetInFormat( "cdx" );
conv.Read( &mol, &ifs ); // fail
if( mol.Empty() ) break;

I have used the example CDX file from Cambridge site.

I have compiled the babel, obgen, obprop program on GCC/CentOS7 64bit and Visualstudio2015/Windows10 64bit.

Thank you in advance.

Chong Hak Chae, Ph. D.





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