Hi, I forgot to mention ChemDes (http://www.scbdd.com/chemdes/); its not necessarily a new "software" however it implements web services for descriptors from cdk, padel, rdkit etc.
1. ChemDes 2. http://dx.doi.org/10.1186/s13321-015-0109-z 3. http://www.scbdd.com/chemdes/ Regards, Jay On Wed, Aug 17, 2016 at 7:36 AM, Till Schäfer <[email protected] > wrote: > Somehow parts of my previous mail are not shown correctly.... here is a > plan text version: > > Hi, > Scaffold Hunter also has a more recent Publication: > > Visual Analysis of Biological Activity Data with Scaffold Hunter > Karsten Klein, Oliver Koch, Nils Kriege, Petra Mutzel, Till Schäfer > Molecular Informatics, WILEY-VCH Verlag, 2013, 32, 964-975 > > Regards, > Till > > Am Donnerstag, 11. August 2016, 09:50:17 schrieb Egon Willighagen: > > Hi all, > > > > I am finishing up a third CDK paper, which you can find the LaTeX > > source at [0]. The current draft PDF is attached. The introduction > > section lists a number of tools that are based on the CDK library, and > > currently reads something like: > > > > "For example, > > new tools expose CDK functionality, such as Cinfony [4], rcdk [5], and > > workflow plu- > > gins for Taverna [6] and KNIME [7]. Furthermore, projects with > > specific functional- > > ity have emerged building on the CDK, including jCompoundMapper [8], > Scaffold- > > Hunter [9], OMG [10], Padel [11], AMBIT-SMARTS [12], AMBIT-Tautomer [13], > > and SMSD [14, 15]. Other tools used previous versions already, and > follow newer > > releases of the CDK, such as Bioclipse [16, 17] and AMBIT [18]. While > the above > > tools suggest that the CDK is primarily used to create general tools, > > it is important > > to note that it is also used to solve specific questions, like finding > > the maximally > > bridging rings in chemical structures [19]." > > > > I am keep on learning from more tools that have seen releases of > > CDK-based software in the last 2-3 years, using CDK 1.4 or better the > > 1.5 series. Please let me know if your software is not listed yet and > > you like it to be listed. If so, please send me a reply to this > > mailing list with the following information: > > > > 1. the full name of the software > > 2. a publication where the software is described (DOI) > > 3. which CDK version it is using > > 4. (preferably) a website about the software > > > > (If there is no publication yet, I will not cite it in the paper, but > > you are still strongly encouraged to mention it on the cdk-user@ > > mailing list!) > > > > Egon > > > > 0.https://github.com/cdk/cdk-paper-3 > > > > > > PS. Of course, if you like support with upgrading your software to CDK > > 1.5 (highly recommended, see the contents of the paper draft), we will > > be happy to help. > > > > > -- > Dipl.-Inf. Till Schäfer > TU Dortmund University > Chair 11 - Algorithm Engineering > Otto-Hahn-Str. 14 / Room 237 > 44227 Dortmund, Germany > > e-mail: [email protected] > phone: +49(231)755-7706 > fax: +49(231)755-7740 > web: http://ls11-www.cs.uni-dortmund.de/staff/schaefer > pgp: https://keyserver2.pgp.com/vkd/SubmitSearch.event?&&; > SearchCriteria=0xD84DED79 > > ------------------------------------------------------------ > ------------------ > _______________________________________________ > Cdk-devel mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-devel >
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