From owner-chemistry@ccl.net Mon Nov 25 15:38:00 2013 From: "Van Dam, Hubertus J HubertusJJ.vanDam|pnnl.gov" To: CCL Subject: CCL: API for the Basis Set Exchange Message-Id: <-49376-131125153524-20744-01WEz4bek1QV8m63gQ19tg*o*server.ccl.net> X-Original-From: "Van Dam, Hubertus J" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_FDD09CBD8676AE40957DCDAD24E9627A0191EC605FBBEMAIL04pnlg_" Date: Mon, 25 Nov 2013 12:35:03 -0800 MIME-Version: 1.0 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam-x-pnnl.gov] --_000_FDD09CBD8676AE40957DCDAD24E9627A0191EC605FBBEMAIL04pnlg_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Julien, The paper http://dx.doi.org/10.1021/ci600510j describes the implementation = of the Basis Set Exchange. In particular it refers to the Web Services inte= rface that should allow you to pull data from the exchange. The web service= s interface is described at http://purl.oclc.org/net/emsl/bse/services. If = you need help with this let me know. I have some requests from other people= as well and I need to find some time to address these queries. I am wonder= ing whether I should write a little tutorial on this topic. Huub van Dam Pacific Northwest National Laboratory Tel: 509-372-6441 > From: owner-chemistry+hubertus.vandam=3D=3Dpnnl.gov]-[ccl.net [mailto:owner-c= hemistry+hubertus.vandam=3D=3Dpnnl.gov]-[ccl.net] On Behalf Of Julien Thibaul= t tchetchenko%gmail.com Sent: Saturday, November 23, 2013 1:46 PM To: Van Dam, Hubertus J Subject: CCL: API for the Basis Set Exchange Hi, I was wondering if anybody was aware of an open-source distribution of the = the basis set exchange database (https://bse.pnl.gov/bse/portal) so that pe= ople can install it locally and/or access the database through an API (REST= ? Java?) Regards, ~Julien -- Julien Thibault University of Utah Department of Biomedical Informatics Salt Lake City, UT --_000_FDD09CBD8676AE40957DCDAD24E9627A0191EC605FBBEMAIL04pnlg_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi Julien= ,

 =

The paper http://dx.doi.org/10.1021/ci600510j describes the implem= entation of the Basis Set Exchange. In particular it refers to the Web Serv= ices interface that should allow you to pull data from the exchange. The we= b services interface is described at http://purl.oclc.org/net/emsl/bse/services. If you nee= d help with this let me know. I have some requests from other people as wel= l and I need to find some time to address these queries. I am wondering whe= ther I should write a little tutorial on this topic.

<= p class=3DMsoNormal style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:= auto'>Huu= b van Dam
Pacific Northwest Nat= ional Laboratory
Tel:  509-372-6441



 

From: owner-chemistry+hu= bertus.vandam=3D=3Dpnnl.gov]-[ccl.net [mailto:owner-chemistry+hubertus.vandam= =3D=3Dpnnl.gov]-[ccl.net] On Behalf Of Julien Thibault tchetchenko%gma= il.com
Sent: Saturday, November 23, 2013 1:46 PM
To: Va= n Dam, Hubertus J
Subject: CCL: API for the Basis Set Exchange

 

Hi, 

I was wonder= ing if anybody was aware of an open-source distribution of the the basis se= t exchange database (https://bse= .pnl.gov/bse/portal) so that people can install it locally and/or acces= s the database through an API (REST? Java?)

Regards,

~Juli= en

 

--
Julien Thibault
University of Uta= h
Department of Biomedical Informatics
Salt Lake City, UT

= --_000_FDD09CBD8676AE40957DCDAD24E9627A0191EC605FBBEMAIL04pnlg_--