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
Using the .NET code below to generate 3D coordinates from a SMILES, Visual
Studio 15 simply exits the run-time. Thus, some type of an exception is being
thrown, which indicates gen3d may be a python or java method/function? Is
there an Imports that perhaps needs to be used to allow gen3d to r
