John Mayfield
John Mayfield
Sure, how would represent these? Ideally I would want these to come out as query bond expressions.
Oh yes, sorry I misread - V3000 should do whatever V2000 does. Not's bond type 9/10 is also undocumented and supported in V2000 - that might be need to be...
> Does CDK have anything in place to represent a dative/coordinative bond? Sort of - but it's not as simple as just adding a representation. Many places need to be...
For now throw an exception and handle the query bonds since the representation in V2000 is already established. I'll get the other PR you referenced on the properties merged today.
No the SMILES is correct but it's when you get a macrocycle there is currently no conflict resolution - in fact there is no pretty option - so it just...
WS API or Java? http://cdk.github.io/cdk/latest/docs/api/index.html?org/openscience/cdk/depict/DepictionGenerator.html
Yes So I think might already do it it’s just not a UI option - need to check. The think I would really want is CXSMARTS so you can orient...
No it’s the Smallworld depictor that can do it - I will integrate it though!
Yes it is not an option because IUPAC does not recommend it in general. The main issue is around fusion bonds, i.e. you end up with what could be a...
Thanks very hard to think of a simple fix but will have a think. Basically the way it works is adds in a "longer" bond that isn't shown.