addition of the graph-based nodes description

[trioxane]

I think that besides the _topol_repres_node.chemical_formula_iupac, _topol_repres_node.chemical_formula_moiety and _topol_repres_node.chemical_formula_sum fields describing composition of a node one can add the graph-based descriptors for both structure and composition of the finite structural units such as SMILES, InChI or InChIKey.

[merkys]

I agree. Graph-based descriptors preserve the connectivity and, in addition, they are relatively easy to machine-parse.

[jamesrhester]

Sounds great. Could somebody provide the canonical reference for these?

[trioxane]

Here is the article on the InChI: Heller et al. Journal of Cheminformatics (2015) 7:23 , DOI:10.1186/s13321-015-0068-4; and a FAQ - https://www.inchi-trust.org/technical-faq/

This is the article on the SMILES: https://jcheminf.springeropen.com/articles/10.1186/1758-2946-4-22; and specification of one of the SMILES version - http://opensmiles.org/opensmiles.html

[jamesrhester]

Added in latest update. Please check.

[merkys]

Seems OK. The only notice is that InChI is spelled with the last capital "I" while in dictionary it is spelled "InChi".

[jamesrhester]

Spelling fixed.