Double cis-or-trans

The standard way of representing a mixture of double-bond isomers is to make a squiggly bond from at least one of the double-bond C atoms to at least one of the groups attached to it. JChem doesn't interpret this representation as intended -- instead, it ignores the squiggly bond and calculates the geometry from the bond angles.





I understand the user can use a criss-cross double bond to represent the mixture of double-bond isomers, but that's not standard. Can you teach JChem to interpret the squiggly-to-double bond in the same way as a criss-cross double bond?

bobgr wrote:

The standard way of representing a mixture of double-bond isomers is to make a squiggly bond from at least one of the double-bond C atoms to at least one of the groups attached to it. JChem doesn't interpret this representation as intended -- instead, it ignores the squiggly bond and calculates the geometry from the bond angles. I understand the user can use a criss-cross double bond to represent the mixture of double-bond isomers, but that's not standard. Can you teach JChem to interpret the squiggly-to-double bond in the same way as a criss-cross double bond?

OK, we will add this feature soon.

We implemented this, and it will be available in JChem 3.0.

Szabolcs wrote:

We implemented this, and it will be available in JChem 3.0.

Thanks! Any idea when JChem 3.0 will be released? Days, weeks, months?

bobgr wrote:

Any idea when JChem 3.0 will be released? Days, weeks, months?

Yes :-)





I hope just days.