I'm encountering the following problem:
When calculating the number of tetrahedralstereoisomers via the API, I don't have the same results than via the command line for some molecules (attached).
Here is the command line:
tetrahedralstereoisomercount -T true Problems.smi
And here is the part of the code where I'm invoking the API (via jython):
for molecule in molecules:
plugin = StereoisomerPlugin()
stereoisomerCount = plugin.getStereoisomerCount()
print "%s %s" %(counter, stereoisomerCount)
I think the command line gives better results (Problems_command_line_count.txt) than the API (Problems_API_count.txt).
Am I forgetting something when using the API, or is it a bug?
P.S: I'm adding a note that the structures of 32, 34 and 35 should have only 1
stereoform (Is the "bridged" section of these molecules difficult
to compute ?)