CCL: Computational Chemistry Ontology

[David Young <zqmuser++gmail.com>]

Darren,
 Quantum chemistry is an application of quantum mechanics, which is
 generally accepted as a law of nature, so follow the ontology for laws of
 nature.
 Molecular mechanics & dynamics are based on other laws of nature (i.e.
 Hook's Law of Elasticity), which are not strictly the correct formulation
 but have been validated as giving results that match to experiment to a
 reasonable accuracy within a certain region (near equilibrium geometry).
 The constants in these equations are fitted to reproduce experimental data.
 Some of the cheminformatics methods, like QSAR and QSPR, are completely
 empirical. Although they are not derived from any law of nature, they can
 give results accurate enough to be useful for certain research needs.
 *Dave Young (he, him, Dr., scientist, fencer, author)*
 The wise person tries to find the truth.
 The foolish person believes whoever tells them what they want to hear.
 On Sun, Nov 10, 2024 at 6:40 AM Darren Rhodes darren.rhodes!^!gmail.com
 <
 owner-chemistry:-:ccl.net> wrote:
 >
 > Sent to CCL by: "Darren  Rhodes" [darren.rhodes]|[gmail.com]
 > Hi All
 >
 > Can you point me in the direction of an appropriate ontology for use in
 > computational chemistry?
 >
 > all the best
 >
 > Darren.
 > darren.rhodes.:.REMOVEgmail.com
 >
 >
 >
 > -= This is automatically added to each message by the mailing script =->
 >
 >