It seems that the presence of a double bond in a fused ring system, adjacent to cyclopropyl, causes problems during EmbedMolecule() (with hydrogens added). In particular, I get an Invariant Violation: (cf. similar issue previously fixed: Bug ID: 2091864). Example problematic SMILES include:
C12=CCC1C2
CCC12CCC=C1C2
Note that this does NOT seem to be an issue when the double bond is not in a...
When checking high temperature heat capacity, the ck2cti code with the -v option seems to be thinking that Cp(T->Infinity) for H2O (water) should be 6*R. The equipartition prediction should be 7*R. Perhaps the code is checking based on Cv rather than Cp?
The thermo data:
H2O(19) C 0H 2O 1 G 300.000 5000.000 995.043 1
2.74660802E+00...
It seems that certain partial bonds in CML are not rendered by Jmol. In particular, I have tried CML files with order="partial12", indicating a bond order between single and double, and Jmol Version 11.6.24 does not display the bond.
