Hi,
I want to manipulate the "any" stereochemistry representation of double
bonds. I am trying to set the stereo property for a double bond as
STEREOANY so it appears as a crossed bond, but I know that the SetStereo
method does not actually work in Python (not sure if it's just python
actually?). Alternatively, I also want to be able to remove the STEREOANY
from a double bond and set one of the adjacent single bonds as STEREOANY so
it appears as a wiggly bond. Is there a way to manipulate this, directly or
indirectly, in Python?
Additionally, it seems that when the following sdf is read into a Mol
object, with a wiggly bond present, it automatically converts the double
bond to a crossed bond so there is both a wiggly single bond and a crossed
double bond when the Mol is written back out to MolBlock. Is this because
the crossed bond is the preferred standard for this situation?
=============
SomeID
12 12 0 0 0 0 999 V2000
1.4290 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
2 3 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 4 0 0 0
4 6 1 0 0 0 0
3 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
7 8 2 0 0 0 0
12 7 1 0 0 0 0
M END
===============
This is with the 17.3 release, so not sure if anything has been updated
since. Thanks for any and all help!
-Chris
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