Create molecular test set with structures that show "degeneracy problem"

[schatzsc]

Create a specific molecular test set which contains "pathological structures" that show the "degeneracy problem" to analyze which structures features give rise to it (in particular uneven-membered rings?)

[schatzsc]

Problem with Claudia's most recent upload from Monday? Did not get sorted into individual folder ....

[schatzsc]

"The job was not started because recent account payments have failed. Please ensure payment in order to proceed."

Most bizzare error message read in years - welcome to the world of business dressed as friendly open source community

[JanCBrammer]

@claudiakellner, @schatzsc, it seems we have exceeded the number of jobs we can run on a private repository. I can make the repo public, that should solve the problem. See https://docs.github.com/en/billing/managing-billing-for-github-actions/about-billing-for-github-actions.

For now, I manually moved the molfiles to subdirectories in the testfiles folder.

[JanCBrammer]

• [x] graphs I through V in Carhart, R. E. (1978). Erroneous Claims Concerning the Perception of Topological Symmetry. Journal of Chemical Information and Modeling, 18(2), 108–110. doi:10.1021/ci60014a015

• [ ] graphs from Chart I in Figueras, J. (1992). Automorphism and equivalence classes. Journal of Chemical Information and Modeling, 32(2), 153–157. doi:10.1021/ci00006a006

• [ ] graphs from Figure 4, and Figure 8 in Razinger, M., Balasubramanian, K., & Munk, M. E. (1993). Graph automorphism perception algorithms in computer-enhanced structure elucidation. Journal of Chemical Information and Modeling, 33(2), 197–201. doi:10.1021/ci00012a003

• [ ] graphs from Figure 7 in Ouyang, Z., Yuan, S., Brandt, J., & Zheng, C. (1999). An Effective Topological Symmetry Perception and Unique Numbering Algorithm. Journal of Chemical Information and Computer Sciences, 39(2), 299–303. doi:10.1021/ci9800918

• [ ] graphs from https://pallini.di.uniroma1.it/Graphs.html

SMILES

• [ ] C12C3C4C5C1C6C7C2C8C3C6C5C8C74
• [ ] C1OC23COC45COC11COC67COC8(COC9(CO2)COC(CO1)(CO6)OCC(CO9)(OC4)OCC(CO5)(OC7)OC8)OC3
• [ ] C1CC2CCC1CCC3CCC(CC3)CC2
• [ ] C12C3C1C4C5C4C5C23
• [ ] 1C2CC3CC1CC(C2)C3
• [ ] 12C3C-4C1C5C2C3C45
• [ ] 12C3C4C5C1C6C-7C2C8C3C6C5C8C7
• [ ] C[C@@H]1CC[C@@H](N)C

[schatzsc]

We need to include some (or all) of the molecules in the last paper from Zheng et al. I guess the carbon skeleton would be enough.