Hi Vin,
By default the command-line application stops on error, a behavior that can
be overridden by "-e". I have to say that this behavior drives me bananas.
But anyway...
I've just been trying to do the same through Python, but have been failing.
Adding obconversion.AddOption("e", obconversion.
Hi Noel,
Thanks very much, this works great! Also, If I add the DoNotAddH InChI option
without adding explicit hydrogens with OBMol.AddHydrogens(), to the molecule
before writing InChI, I get InChIs with no H’s.
So, C (methane), becomes:
InChI=1S/C
Instead of
InChI=1S/CH4/h1H4
But you are rig
Dear Vincent, and Babel community,
I have tried these and slight modifications to get the desired results.
Just wondering what modification will give molecules with only -NH2 and
exclude molecules that have in-addition -NH or amides.
These have worked as expected and are given below in case they ar
