Thanks Noel, got it working. However, I am using the following molecule as a
use case “"CCOc1nc2c(n1Cc1ccc(cc1)c1c1c1n[nH]nn1)c(ccc2)C(=O)O”, and its
fitted 3D coordinates (MMFF94) change slightly whenever they are fitted. Would
lowering the convergence criteria for steepest descent (i.e.
You need to check the return values of your functions or you will have
segfaults left, right and center. For example, the return value of
SetInAndOutFormats() and ReadString(). Also, check the value of gen3d in
your debugger. It may be a NULL pointer if FindType failed.
- Noel
On 19 July 2018 at
