Dear colleagues,
you might have noticed the news -- Nature's "Scientific Data" published
their first Data Descriptor from the field of computational chemistry
this week: http://www.nature.com/articles/sdata201422.
As fas as TCOD goes, I wonder how these computations could/should be
reflected in TCOD? We also see the example of what people are doing, so
we can organise TCOD at least this good (or better :).
For what I see, the publication data corresponds to our agreed level 0
description with some additional details; so if the structures were of
the crystalline state, we could ingest them into TCOD at this level of
detail. With levels 1 and 2, TCOD would be provide even more information
for automated processing.
What you think?
Regards,
Saulius
--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366
