From owner-chemistry@ccl.net Mon Feb 17 11:42:00 2020 From: "Peter Jarowski p.jarowski(0)chemalive.com" To: CCL Subject: CCL: ConstruQt - Quantum Chemistry for All on the Web Message-Id: <-53977-200217035209-4323-Lh9yi+piO4Sj3vi0u1VM3w[A]server.ccl.net> X-Original-From: Peter Jarowski Content-Type: multipart/alternative; boundary="000000000000472a7a059ec1ab10" Date: Mon, 17 Feb 2020 09:51:51 +0100 MIME-Version: 1.0 Sent to CCL by: Peter Jarowski [p.jarowski . chemalive.com] --000000000000472a7a059ec1ab10 Content-Type: text/plain; charset="UTF-8" Dear Comp. Chemists: ChemAlive (www.chemalive.com) is happy to announce the launch of its first freemium software module, ConstruQt-beta (construqt.chemalive.com) - automatic structural and energetic space exploration with quantum chemistry on the web. Please registry and try it out here: app.chemalive.com Please share this email with anyone you think might be interested in this web application (Not a mobile app). Thank you. *What does ConstruQt do?* It fully enumerates the tautomeric, stereoisomeric and conformational space of an organic molecule, or library of molecules, and allows the user to choose which structure types are passed for semi-empirical PM6 (current Beta limitation) quantum chemical computation (gas-phase). The results are graphically displayed according to energy and the 3D structures of the molecules are fully interactive and downloadable in SD format. The results can thus be easily transferred to any other software of choice. For best results please submit molecules less than 100 heavy atoms. We will slowly be adding DFT options and more analytics of molecular properties aggregated within libraries. This initial release demonstrates cloud-powered QM (up to 6,000 core) with a relatively slick (for chemistry at least) frontend interface. *Why should ConstruQt do it?* The intent of of our modules is to transition the chemical industry away > from classical mechanics and towards quantum chemistry, but also big data and statistics driven research. We do this by providing the required throughput and scale that classical mechanics users expect while adding the accuracy that quantum brings. Semi-empirical represents quite an advancement relative to most commonly used force fields and allows us to demonstrate the interface without excessive wait times for results. We hope to make chemistry more intentional, less empirical and thus lower its environmental and climate impact. This is all made possible by distributed computing and a democratized web interface. *Note to Quantum Chemists* You are an expert computational chemist. You certainly have a large variety of software that can bring you similar result as ConstruQt. You likely could script some of its basic functionality in a few hours. Actually, you are not our desired audience. ConstruQt is a tool meant for experimentalists. We are engaging you to get your feedback and ideas. On the other hand, with ConstruQt you can get a decent view of any organic molecule in a matter of minutes and download the SD file. You can do this on your phone. We think that is cool. *Notes on Data* Anything you put in our system gets saved in our database. Don't put in anything you will regret. One of the drivers behind our efforts here is to ultimately create a data repository to automate chemical R&D (this is our long view). The alpha release will likely require you to tag your molecules in some way so we can assign meta-data to the libraries you create. For the moment, we just store the SMILES and the resultant data. Have fun. Wishing you a very productive 2020! Please get in touch if you have any questions or ideas. Please also feel free to download and share our documentation. Best regards, The ChemAlive Team -- Peter Jarowski, Ph. D. CEO / Co-founder ChemAlive SA - Quantum Chemistry for All Twitter: (a)SAChemAlive LinkedIn: https://www.linkedin.com/company/chemalive-sa/ Web: http://www.chemalive.com Try our Interface: https://www.app.chemalive.com MassChallenge Switzerland Gold Winners Stage 3 Climate-KIC Winners --000000000000472a7a059ec1ab10 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Dear Comp. Chemists:

ChemAlive (www.chemalive.com) is h= appy to announce the launch of its first freemium software module, ConstruQt-beta (construqt.chemalive.com) - automatic structural and energetic space explorat= ion with quantum chemistry on the web.

Please registry and try = it out here: app.chemalive.com=

Please share this email = with anyone you think might be interested in this web application (Not a mo= bile app). Thank you.

=C2=A0
=09 =20 =09
=20 =20 3D"" =20 =20
=09 =20 =09 =20
=20 What does Con= struQt do?

It fully enumerates the tautomeric, stereoisomeric and conformational=20 space of an organic molecule, or library of molecules, and allows the user = to=20 choose which structure types are passed for semi-empirical PM6 (current Bet= a limitation) quantum=20 chemical computation (gas-phase). The results are graphically displayed=20 according to energy and the 3D structures of the molecules are fully=20 interactive and downloadable in SD format. The results can thus be=20 easily transferred to any other software of choice. For best results please= submit molecules less than 100 heavy atoms. We will slowly be adding DFT o= ptions and more analytics of molecular properties aggregated within librari= es. This initial release demonstrates cloud-powered QM (up to 6,000 core) w= ith a relatively slick (for chemistry at least) frontend interface.

Why should ConstruQt do it?

The intent of of our modules is to transition the chemical industry away from classical mechanics and towards quantum=20 chemistry, but also big data and statistics driven research. We do this by = providing the required throughput and scale that classical=20 mechanics users expect while adding the accuracy that quantum brings. Semi-= empirical represents quite an advancement relative to most commonly used fo= rce fields and allows us to demonstrate the interface without excessive wai= t times for results. We hope to make=20 chemistry more intentional, less empirical and thus lower its environmental= and climate=20 impact. This is all made possible by distributed computing and a=20 democratized web interface.

Note to Quantum Chemists

You are an expert computat= ional chemist. You certainly have a large variety of software that can brin= g you similar result as ConstruQt. You likely could script some of its basi= c functionality in a few hours. Actually, you are not our desired audience.= ConstruQt is a tool meant for experimentalists. We are engaging you to get= your feedback and ideas. On the other hand, with ConstruQt you can get a d= ecent view of any organic molecule in a matter of minutes and download the = SD file. You can do this on your phone. We think that is cool.

Notes on Data

Anything you put in our system ge= ts saved in our database. Don't put in anything you will regret. One of= the drivers behind our efforts here is to ultimately create a data reposit= ory to automate chemical R&D (this is our long view). The alpha release= will likely require you to tag your molecules in some way so we can assign= meta-data to the libraries you create. For the moment, we just store the S= MILES and the resultant data. Have fun.

Wishing you a very productive 2020!

Please get in touc= h if you have any questions or ideas. Please also feel free to download= and share our documentation.


Best regards,
The ChemAlive Team

<= /div>
--
=
Peter Jarowski, Ph. D.
CEO / Co-fo= under
ChemAlive SA - Quantum Chemistry for All


Stage 3 Climate-KIC Winners
--000000000000472a7a059ec1ab10-- From owner-chemistry@ccl.net Mon Feb 17 16:33:00 2020 From: "Emilio Martinez-Nunez emilio.nunez/a\usc.es" To: CCL Subject: CCL: Release of AutoMekin2020 Message-Id: <-53978-200217155318-25870-ZotFn5KSkwTYdo3b5H1eCQ^server.ccl.net> X-Original-From: "Emilio Martinez-Nunez" Date: Mon, 17 Feb 2020 15:53:14 -0500 Sent to CCL by: "Emilio Martinez-Nunez" [emilio.nunez\a/usc.es] Dear colleagues, If you are interested in automated reaction discovery, have a look at the new features of our latest version of AutoMeKin: https://rxnkin.usc.es/index.php/AutoMeKin One-click auto installer: https://rxnkin.usc.es/index.php/Installation_instructions It has been packaged in a singularity container: https://cloud.sylabs.io/library/emartineznunez Best regards, Emilio Martinez-Nunez Universidade de Santiago de Compostela Spain