Validation ideas

[jthorton]

#5 implimented the first basic set of validations which will be added to the next version of OpenFE/gufe. Here I want to collect ideas for future validators we could add based on the issues we find:

1. Forcefield valence coverage: If the force field can not peramertise the molecule we get a run time issue, would it be possible to check this during validation?
2. Hybridisation changes involving double or tripple bonds: These see to fail often with the HybridTopology Protocol but are currently not flagged by the script as a potential issue and could be part of the atom mapping validation?

[IAlibay]

Hybridisation changes involving double or tripple bonds: These see to fail often with the HybridTopology Protocol but are currently not flagged by the script as a potential issue and could be part of the atom mapping validation?

This seems like a good idea.

Forcefield valence coverage: If the force field can not peramertise the molecule we get a run time issue, would it be possible to check this during validation?

This one gets a bit expensive, if we go down this route we might need to work out how to optionally run this.