108 research outputs found

    The PubChem chemical structure sketcher

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    PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects

    11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

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    A taxonomic backbone for the global synthesis of species diversity in the angiosperm order Caryophyllales

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    The Caryophyllales constitute a major lineage of flowering plants with approximately 12500 species in 39 families. A taxonomic backbone at the genus level is provided that reflects the current state of knowledge and accepts 749 genera for the order. A detailed review of the literature of the past two decades shows that enormous progress has been made in understanding overall phylogenetic relationships in Caryophyllales. The process of re-circumscribing families in order to be monophyletic appears to be largely complete and has led to the recognition of eight new families (Anacampserotaceae, Kewaceae, Limeaceae, Lophiocarpaceae, Macarthuriaceae, Microteaceae, Montiaceae and Talinaceae), while the phylogenetic evaluation of generic concepts is still well underway. As a result of this, the number of genera has increased by more than ten percent in comparison to the last complete treatments in the Families and genera of vascular plants” series. A checklist with all currently accepted genus names in Caryophyllales, as well as nomenclatural references, type names and synonymy is presented. Notes indicate how extensively the respective genera have been studied in a phylogenetic context. The most diverse families at the generic level are Cactaceae and Aizoaceae, but 28 families comprise only one to six genera. This synopsis represents a first step towards the aim of creating a global synthesis of the species diversity in the angiosperm order Caryophyllales integrating the work of numerous specialists around the world

    Epidermis structure in Mesembryanthemaceae

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    The Mesembryanthemaceae, which inhabit the deserts and semi-deserts of Southern Africa, exhibit two very different types of epidermis. The first is characterized by thick outer cell walls encrusted by oxalate crystals, a thick cuticle and thick wax layers. In the second type, the epidermal cells exhibit only very thin outer cell walls, not encrusted by oxalate crystals, a very thin cuticle, and wax layers are poorly developed; the most prominent feature of this type is the occurrence of huge idioblasts often protruding as ‘bladder cells’. With regard to the climatic conditions in the native habitats this type of epidermis must be called ‘abnormal’. Both types of epidermis may form sculptures of three distinct size classes, which are not necessarily homologous. The function of these sculptures is still poorly understood. There is evidence that the sculptures influence the optical properties of the surfaces and thereby the radiation balance (and heat stress) of the leaves.From recent research, it has become evident that the two different types of epidermis are the anatomical expression of two different strategies for survival under extreme conditions. Species with the idioblast type of epidermis exhibit a strategy that might be called ‘opportunistic’. These species have developed a mechanism of gaining water from the atmosphere during the night under favourable conditions. There are indications that the idioblasts are involved in this mechanism

    Two New Species of Cleretum

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    Digital Watermarking of Chemical Structure Sets

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    The information about 3D atomic coordinates of chemical structures is valuable knowledge in many respect. For large sets of different structures, the computation or measurement of these coordinates is an expensive process. Therefore, the originator of such a data set is interested in enforcing his intellectual property right. In this paper, a method for copyright protection of chemical structure sets based on digital watermarking is proposed. A complete watermarking system including synchronization of the watermark detector and verification of the decoded watermark message is presented. The basic embedding scheme, denoted SCS (Scalar Costa Scheme) watermarking, is based on considering watermarking as a communications problem with side information at the encoder
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