The American Chemical Society Division of Chemical Informa= tion is pleased to announce that Prof. Alexandre Varnek has been selected t= o receive the 2024 Herman Skolnik Award for his contributions to the develo= pment of chemoinformatics education & training and his contributions to= methodologies for molecular representations and modeling of small molecule= s & reactions.

The prize consists of a $3,000 honorarium and a p= laque. Prof. Varnek will also be invited to organize an award symposium at = the Fall 2024 ACS National Meeting to be held in Denver.

Prof. Varne= k has been highly committed to education and training. He founded the Chemo= informatics Master Program at the University of Strasbourg and extended thi= s program through student exchange initiatives leading to a joint internati= onal Master Program In Silico Drug Design, in partnership with Paris-Cit=C3= =A9 and the University of Milan, and then to theEuropean Erasmus Mundus pro= ject =E2=80=9CChemoinformaticsPlus=E2=80=9D involving universities of Stras= bourg, Kyiv, Ljubljana, Milan, Lisbon, Paris and Bar-Ilan. In addition, he = continues to organize the International Strasbourg Summer School in Chemoin= formatics that attracts leading investigators in the field and fosters inte= rnational collaborations. He was involved in establishing the EU-funded BIG= CHEM training network further emphasizes his dedication to education. More = globally, he has also been invited to build new chemoinformatics laboratori= es and research units at the Federal University of Kazan, Russia, and Hokka= ido University, Japan, and continues to be closely involved in those resear= ch programs.

In parallel to his work on pedagogy, Prof. Varnek resea= rch has a wide variety of topics in QSAR modeling of molecules and reaction= s. These include the introduction of the ISIDA fragment descriptors, which = have proven instrumental in inductive and transductive learning and extensi= ons to conventional QSAR that allow us to model complex systems, such as no= n-additive mixtures and chemical reactions His work on the Condensed Graph = of Reaction (CGR) formalism is a key contribution to the representation of = chemical reactions. The CGR-based descriptors have been instrumental in mod= eling chemical transformations. Prof. Varnek has pioneered the use of Gener= ative Topographic Mapping (GTM) for both the visualization and modeling of = chemical and biological property spaces.

Beyond academics, Prof. Var= nek has served the scientific community by co-founding the French Chemoinfo= rmatics Society and was appointed by CNRS to direct the the French National= Research Network in Chemoinformatics (GDR Chemoinformatique).

In su= mmary, this award recognizes Prof. Varnek as a pioneer in chemoinformatics,= contributing key methodological advances in the representation and modelin= g of chemical structures, and developing curricula and training programs, a= t the national and international levels that have led to the creation of sc= ientific networks that foster communication, knowledge exchange and partner= ships that contribute to further advancing the field.

Rajarshi Guha<= br>
Chair, ACS CINF Awards Committee

--

Rajarshi Guha | http://blog.rguha.net=C2=A0| :+:rguha

--00000000000097f48f0605a010a8-- From owner-chemistry@ccl.net Mon Sep 18 14:16:01 2023 From: "Andrew DeYoung andrewdaviddeyoung/a\gmail.com" To: CCL Subject: CCL: What is the best Python IDE for computational chemistry? Message-Id: <-55006-230918141456-18575-1TLKhc9hNx1Z/f1QKoDeEw{:}server.ccl.net> X-Original-From: Andrew DeYoung Content-Type: multipart/alternative; boundary="0000000000000840530605a61ed8" Date: Mon, 18 Sep 2023 14:14:35 -0400 MIME-Version: 1.0 Sent to CCL by: Andrew DeYoung [andrewdaviddeyoung*gmail.com] --0000000000000840530605a61ed8 Content-Type: text/plain; charset="UTF-8" Hi, What is the best Python IDE for computational chemistry? I'm looking to use Python for scripting, data analysis, plotting, and so on. I won't be developing large codes. I'm a computational chemist, not a software engineer. I'm running Windows. Have you ever tried online Python IDEs? Do you have any recommendations? Thanks in advance for any guidance you can provide! Andrew Andrew DeYoung, PhD Department of Chemistry Carnegie Mellon University --0000000000000840530605a61ed8 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Hi,

What is the best Python IDE for com= putational chemistry?=C2=A0 I'm looking to use Python for scripting, da= ta analysis, plotting, and so on.=C2=A0 I won't be developing large cod= es.=C2=A0 I'm a computational chemist, not a software engineer.=C2=A0 I= 'm running Windows.

Have you ever tried on= line Python IDEs?=C2=A0 Do you have any recommendations?

Thanks in advance for any guidance=C2=A0you can provide!

<= br>

Andrew

Andrew DeYoung, PhD

Department of Chemistry

Carnegie Mellon University

--0000000000000840530605a61ed8-- From owner-chemistry@ccl.net Mon Sep 18 16:39:00 2023 From: "Brian Skinn brian.skinn*|*gmail.com" To: CCL Subject: CCL: What is the best Python IDE for computational chemistry? Message-Id: <-55007-230918163653-28486-cBIVWUkTVT+tYhHlEn9CUw#server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary="00000000000098da4b0605a8190c" Date: Mon, 18 Sep 2023 13:36:27 -0700 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [brian.skinn#gmail.com] --00000000000098da4b0605a8190c Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Andrew, I'm not deeply familiar with the entire IDE space, but you might look into Spyder. It's specifically intended for a scientific rather than a developer audience, and has a number of data & visualization tools already wired in. https://docs.spyder-ide.org/current/installation.html If the packages it includes by default serve your needs as-is, you can use it by itself. However, it also comes packaged with the various Anaconda/Miniconda distributions, which will afford you more control and flexibility if/when you need to start tweaking the packages/versions you have installed: https://docs.spyder-ide.org/current/installation.html#conda-based-distribut= ions I would also highly recommend keeping an eye on the conda-store tool ( https://conda.store/en/latest/). It's a manager for package installation environments, to facilitate reproducible calculations---it keeps a history of exactly what's in your working environment at any given time, making it much easier to return to a calculation from a few weeks/months/years ago and have it actually work correctly. The conda-store individual-user story is still under active development, I believe in the form of its jupyterlab extension (), so it's not quite ready for single users... but once it is, it'll be invaluable. -Brian On Mon, Sep 18, 2023 at 1:00=E2=80=AFPM Andrew DeYoung andrewdaviddeyoung/a= gmail.com wrote: > Hi, > > What is the best Python IDE for computational chemistry? I'm looking to > use Python for scripting, data analysis, plotting, and so on. I won't be > developing large codes. I'm a computational chemist, not a software > engineer. I'm running Windows. > > Have you ever tried online Python IDEs? Do you have any recommendations? > > Thanks in advance for any guidance you can provide! > > Andrew > > Andrew DeYoung, PhD > Department of Chemistry > Carnegie Mellon University > --00000000000098da4b0605a8190c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Andrew,

I'm not deeply f= amiliar with the entire IDE space, but you might look into Spyder. It's= specifically intended for a scientific rather than a developer audience, a= nd has a number of data & visualization tools already wired in.

https://docs.spyder-ide.org/current/installation.html

If the packages it includes by default serve your needs as= -is, you can use it by itself.

However, it also co= mes packaged with the various Anaconda/Miniconda distributions, which will = afford you more control and flexibility if/when you need to start tweaking = the packages/versions you have installed:

https://docs.spyder-ide.org/current/installation.html#conda-based= -distributions

I would also highly recommend k= eeping an eye on the conda-store tool (https://conda.store/en/latest/). It's a manager for package = installation environments, to facilitate reproducible calculations---it kee= ps a history of exactly what's in your working environment at any given= time, making it much easier to return to a calculation from a few weeks/mo= nths/years ago and have it actually work correctly. The conda-store individ= ual-user story is still under active development, I believe in the form of = its jupyterlab extension (), so it's not quite ready for single users..= . but once it is, it'll be invaluable.

-Brian<= br>

On Mon, Sep 18, 2023 at 1:00=E2=80=AFPM Andrew DeYoung andrewdavid= deyoung/agmail.com <owner-chemistry^-^ccl.net> wrote:

Hi,

What is the best Python IDE for computational chemistry?=C2=A0= I'm looking to use Python for scripting, data analysis, plotting, and = so on.=C2=A0 I won't be developing large codes.=C2=A0 I'm a computa= tional chemist, not a software engineer.=C2=A0 I'm running Windows.
=

Have you ever tried online Python IDEs?=C2=A0 Do = you have any recommendations?

Thanks in advance fo= r any guidance=C2=A0you can provide!

Andrew

<= div>

Andrew DeYoung, PhD

Department of Chemistr= y

Carnegie Mellon University