How one can compare the Z matrices of different molecules? For examples, in a mathematical way, lets say I want to compare water and methane. The matrices are of a different size, and they also do not share the same atoms, etc... :)
For comparison in a mathematical way, the number of atoms and connectivity should be the same in the Z-matrices you want to compare. You can compare water and methane if you remove two hydrogen atoms from the Z-matrix of methane.
why not use or introduce gzmat? it seems it's one of valid format of Avogadro
Does Z-Matrix format indicate bond type of between the atoms?
How one can compare the Z matrices of different molecules? For examples, in a mathematical way, lets say I want to compare water and methane. The matrices are of a different size, and they also do not share the same atoms, etc... :)
For comparison in a mathematical way, the number of atoms and connectivity should be the same in the Z-matrices you want to compare. You can compare water and methane if you remove two hydrogen atoms from the Z-matrix of methane.
Hey TMP Chem, by any chance do you have a script that converts xyz to zmat???
Download OpenBabel, you get all kinds of conversions, including to Z-matrix