David Cosgrove
David Cosgrove
Sorry. I will put on a note on my monitor to not forget to check the python unit tests before launching the PR.
I think this is different, because it isn't retaining an explicit chirality either/unknown, it is equating it with unspecified which means something different. Writing different wedged bonds is ok because...
I'll try and find time to fix this this week.
Hi @jones-gareth I don't know how the code does the decomposition (and I can't find it in a quick look in the source) but rdmolops.fragmentOnBonds() does preserve the stereo chemistry:...
@Polydynamical I would be surprised if most people reading this don't know very well what an enantiomer is. It's basic chemistry, after all. The issue we are trying to understand...
From my experiments and poking about in the code, it appears that molzip uses the atom map numbers on the dummy atoms by default, not the isotope numbers as you...
This site https://www.freeformatter.com/xml-to-json-converter.html did a pretty credible job of converting the XML to JSON. Attributes were given an @ prefix. Python's json module read the result without complaining, though I...
Sorry, a double mistake from me. I didn’t have the code open and off the top of my head I thought the crossed bonds weren’t drawn and offered to add...
@greglandrum yep, that does look odd. I’ll take a look in the next few days.
Hi @greglandrum, @urekam712. I've had a look at this, and it seems to be behaving as intended. Whether that is sensible or not is a matter for debate that we...