IoChem-BD (www.iochem-bd.org) allows creating reaction energy profiles from
raw compchem output files,
directly. For free energy profiles, you could even change the temperature
on the fly (partition functions are recomputed internally). It creates plots
that can be exported and edited later, or just you can export the data
only.
Within ioChem, reaction mechanisms are automatically converted to graphs. This
graph structure is built from the energy profile, and the true nature of the
transition state structures is checked (see below). These graphs can be exported
in dot format.
Moreover, using our OntoRXN ontology and related tools, all the data
related to any reaction network can be compiled as a Knowledge Graph, which is
an advanced database that allows easy automatization of further data treatment,
for instance, microkinetics
simulations. We think that all these new open-source tools could help in your
projects.
Reaction Energy profiles video tutorial:
OntoRXN:
Hope it helps !
Best regards,
----------------------------------------------------------------------------
El 19 abr 2023, a les 15:40, Andreas H Goeller
agoeller:live.de <owner-chemistry #at# ccl.net> va escriure:
Sent to CCL by: "Andreas H Goeller"
[agoeller|-|live.de]
Dear scientists,
is there a software to create reaction energy diagrams, as seen in many
publications? Ideally a windows software? It didn't find any via google
searches.
Greetings
Andreas
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