From owner-chemistry@ccl.net Sun Nov 10 05:47:00 2024 From: "Darren Rhodes darren.rhodes!^!gmail.com" To: CCL Subject: CCL: Computational Chemistry Ontology Message-Id: <-55246-241110054533-20646-wPwndmFzq8poE0KDQZTqXw(-)server.ccl.net> X-Original-From: "Darren Rhodes" Date: Sun, 10 Nov 2024 05:45:31 -0500 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 From owner-chemistry@ccl.net Sun Nov 10 07:11:00 2024 From: "Gabriele Mogni gabriele.mogni++gmail.com" To: CCL Subject: CCL: Computational Chemistry Ontology Message-Id: <-55247-241110070948-17241-AmulWqpoqxKsadYQ9fh9+A.@.server.ccl.net> X-Original-From: Gabriele Mogni Content-Type: multipart/alternative; boundary="000000000000bd036d06268ddb87" Date: Sun, 10 Nov 2024 13:09:37 +0100 MIME-Version: 1.0 Sent to CCL by: Gabriele Mogni [gabriele.mogni%x%gmail.com] --000000000000bd036d06268ddb87 Content-Type: text/plain; charset="UTF-8" The Elementary Multiperspective Material Ontology (EMMO) is an ontology for computational materials science that I'm familiar with, however not entirely sure if it covers all aspects of computational chemistry as well: https://emmo-repo.github.io/ Hope this helps, best regards, Gabriele Mogni Technical Consultant and EU Representative Virtual Lab Inc. Website: http://www.virtuallab.co.kr/en/ Email: gabriele|,|simulation.re.kr On Sun, 10 Nov 2024 at 12:58, 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> > > --000000000000bd036d06268ddb87 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
The Elementary Multiperspective Material Ontology (EMMO) is an ontology for= computational materials science that I'm familiar with, however not en= tirely sure if it covers all aspects of computational chemistry as well:


Hope this helps, best r= egards,

Gabriele Mogni

Te= chnical Consultant and EU Representative
Virtual Lab Inc.
Website: http://www.virtuallab.co.kr/en/
Email: gabriele|,|simulat= ion.re.kr


On Sun, 10 Nov 2024 at 12:58, Darren Rhod= es darren.rhodes!^!gmail.com <owner-chemistry|,|ccl.net> wrote:<= br>

Sent to CCL by: "Darren=C2=A0 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



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--000000000000bd036d06268ddb87-- From owner-chemistry@ccl.net Sun Nov 10 08:20:01 2024 From: "David Young zqmuser]![gmail.com" To: CCL Subject: CCL: Computational Chemistry Ontology Message-Id: <-55248-241110081753-10095-e1RA07NUqNb14ES85McrMw]_[server.ccl.net> X-Original-From: David Young Content-Type: multipart/alternative; boundary="00000000000039b3f806268ecfb4" Date: Sun, 10 Nov 2024 07:17:33 -0600 MIME-Version: 1.0 Sent to CCL by: David Young [zqmuser]|[gmail.com] --00000000000039b3f806268ecfb4 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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=E2=80=AFAM 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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --00000000000039b3f806268ecfb4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
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 natur= e (i.e. Hook's Law of Elasticity), which are not strictly the correct f= ormulation but have been validated as giving results that match to experime= nt to a reasonable accuracy within a certain region (near equilibrium geome= try).=C2=A0 The constants in these equations are fitted to reproduce experi= mental data.

Some of the cheminformatics metho= ds, like QSAR and QSPR, are completely empirical. Although they are not der= ived from any law of nature, they can give results accurate enough to be us= eful for certain research needs.

= Dave Young (he, him, Dr., scientist, fencer, author)

= The wise pe<= /span>rson tries to find the truth.
The foolish person believes whoever tells them what they wan= t to hear.


On Sun, N= ov 10, 2024 at 6:40=E2=80=AFAM Darren Rhodes darren.rhodes!^!gmail.com <owner-chemistry:-:ccl.net> wrote:

Sent to CCL by: "Darren=C2=A0 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



-=3D This is automatically added to each message by the mailing script =3D-=
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