xyz2selfies

[AFelixLiu]

Hello, I have a representation of XYZ molecules calculated by DFT, is there a way to directly convert XYZ format to SELFIES?

[MarioKrenn6240]

There is no direct way, what you can do: translate to SMILES and then translate with our tools to SELFIES. I hope this helps.

[DawnJYe]

There is no direct way, what you can do: translate to SMILES and then translate with our tools to SELFIES. I hope this helps.

It seems that it can only convert canonical smiles to selfies? Some non-canonical smiles cannot be converted.

[robpollice]

In general, that is not true. It does not matter whether it is a canonical SMILES or not. Do you have an example of a non-canonical SMILES that cannot be converted but the corresponding canonical version can?