Re: [BlueObelisk-discuss] Silicos NV releases Sieve v3 under GNU GPL version 2
Dear Egon, the SMARTS are user-definable, meaning that you can filter molecules containing the SMARTS pattern that you have defined yourself in the parameter sieve file. For more details, please visit http://www.silicos.be/sieve.html from where you can downloaded the Sieve manual. Kind regards, Hans Silicos NV On Aug 4, 2010, at 11:06 , Egon Willighagen wrote: > Dear Gert, > > On Wed, Aug 4, 2010 at 10:00 AM, Gert Thijs > wrote: >> Silicos is pleased to announce the release of version 3 of its >> molecular filtering software Sieve. > > Thank you for another contribution to the community! > >> • Selection criteria by means of smarts patterns; > > Can you provide some more details on these SMARTS patters? How were > they selected? What (bio)chemical/physical properties to they > correlate with? > > Would other toolkits be allowed to use those SMARTS too, without the > GPL copylefting? In particular, would the CDK be able to use those > SMARTS in the LGPL-licensed data? > > Egon > > -- > Post-doc @ Uppsala University > Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg > Homepage: http://egonw.github.com/ > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > > -- > The Palm PDK Hot Apps Program offers developers who use the > Plug-In Development Kit to bring their C/C++ apps to Palm for a share > of $1 Million in cash or HP Products. Visit us here for more details: > http://p.sf.net/sfu/dev2dev-palm > ___ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss -- The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
Re: [BlueObelisk-discuss] Silicos NV releases Sieve v3 under GNU GPL version 2
Dear Gert, On Wed, Aug 4, 2010 at 10:00 AM, Gert Thijs wrote: > Silicos is pleased to announce the release of version 3 of its > molecular filtering software Sieve. Thank you for another contribution to the community! > • Selection criteria by means of smarts patterns; Can you provide some more details on these SMARTS patters? How were they selected? What (bio)chemical/physical properties to they correlate with? Would other toolkits be allowed to use those SMARTS too, without the GPL copylefting? In particular, would the CDK be able to use those SMARTS in the LGPL-licensed data? Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers -- The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
[BlueObelisk-discuss] Silicos NV releases Sieve v3 under GNU GPL version 2
Silicos is pleased to announce the release of version 3 of its molecular filtering software Sieve. Sieve is a program for filtering out molecules with unwanted properties. It is based on the Open Babel open source C++ API (version 2.3) for rapid calculation of molecular properties. The program comes with a number of pre-programmed molecular properties that can be used for filtering. These properties include, amongst others: • Physicochemical parameters, such as logP, topological polar surface area criteria, number of hydrogen bond acceptors and donors, and Lipinski's rule-of-five; • Graph-based properties, including ring-based parameters and rotatable bond criteria; • Selection criteria by means of smarts patterns; • Similarity criteria; • Three-dimensional distances between user-definable fragments; • Criteria based on molecular titles and/or SDF-tags Sieve is a command line-driven program that is instructed by means of command line options and a user-definable filter file. The source code is released under the terms of the GNU General Public License as published the Free Software Foundation version 2 of the License. It can be downloaded from www.silicos.com or openbabel.org/wiki/ Related_Projects Silicos is a fee-for-service company empowering open source chemo- informatics virtual screening technologies for the discovery of novel lead compounds and database characterization. Silicos fully endorses the concept of open innovation and open source software development, and provides its clients with a wide variety of computational chemistry-based lead discovery services, including Open Babel support, training and code development. Please visit www.silicos.com for more details. Kind regards, Gert Thijs Director Chemoinformatics Silicos NV. Wetenschapspark 7 B-3590 Diepenbeek Belgium Tel: +32 11 350703 Fax: +32 11 220525 http://www.silicos.com/ -- The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm ___ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
