scholarly journals The Cambridge Structural Database

2016 ◽  
Vol 72 (2) ◽  
pp. 171-179 ◽  
Author(s):  
Colin R. Groom ◽  
Ian J. Bruno ◽  
Matthew P. Lightfoot ◽  
Suzanna C. Ward
Keyword(s):  
Experimental Data ◽  
Application Programming Interface ◽  
Structural Chemistry ◽  
Cambridge Structural Database ◽  
Third Party ◽  
Software Applications ◽  
Primary Means ◽  
Metal Organic ◽  
Application Programming ◽  
Structural Database

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

scholarly journals Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database

2019 ◽  
Vol 75 (6) ◽  
pp. 1096-1105 ◽  
Author(s):  
Matthew G. Reeves ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Oxidation State ◽  
Application Programming Interface ◽  
Coordination Complexes ◽  
Cambridge Structural Database ◽  
Test Dataset ◽  
State Assignment ◽  
Application Programming ◽  
Structural Database ◽  
Complementary Techniques

The Cambridge Structural Database (CSD) currently contains over 400 000 transition-metal-containing entries, however many entries still lack curated oxidation-state assignments. Surveying and editing the remaining entries would be far too resource- and time-intensive to be carried out manually. Here, a highly reliable automated workflow for oxidation-state assignment in transition-metal coordination complexes via CSD Python API (application programming interface) scripts is presented. The strengths and limitations of the bond-valence sum (BVS) method are discussed and the use of complementary methods for improved assignment confidence is explored. In total, four complementary techniques have been implemented in this study. The resulting workflow overcomes the limitations of the BVS approach, widening the applicability of an automated procedure to more CSD entries. Assignments are successful for 99% of the cases where a high consensus between different methodologies is observed. Out of a total number of 54 999 unique metal atoms in a test dataset, the procedure yielded the correct oxidation state in 47 072 (86%) of cases.

Sistem Pengawasan Aktifitas Penggunaan Smartphone Android

2018 ◽  
Vol 9 (1) ◽  
pp. 24-31
Author(s):  
Rudianto Rudianto ◽  
Eko Budi Setiawan
Keyword(s):  
Application Programming Interface ◽  
Third Party ◽  
Image Content ◽  
Image File ◽  
Application Programming ◽  
Index Terms ◽  
Programming Interface

Availability the Application Programming Interface (API) for third-party applications on Android devices provides an opportunity to monitor Android devices with each other. This is used to create an application that can facilitate parents in child supervision through Android devices owned. In this study, some features added to the classification of image content on Android devices related to negative content. In this case, researchers using Clarifai API. The result of this research is to produce a system which has feature, give a report of image file contained in target smartphone and can do deletion on the image file, receive browser history report and can directly visit in the application, receive a report of child location and can be directly contacted via this application. This application works well on the Android Lollipop (API Level 22). Index Terms— Application Programming Interface(API), Monitoring, Negative Content, Children, Parent.

scholarly journals Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD)

2020 ◽  
Vol 11 (32) ◽  
pp. 8373-8387 ◽  
Author(s):  
Peyman Z. Moghadam ◽  
Aurelia Li ◽  
Xiao-Wei Liu ◽  
Rocio Bueno-Perez ◽  
Shu-Dong Wang ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Specific Surface ◽  
Large Scale ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Cambridge Structural Database ◽  
Metal Organic ◽  
Structural Database

Large-scale targeted exploration of metal–organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far.

Mapping Discord’s darkside: Distributed hate networks on Disboard

2021 ◽  
pp. 146144482110625
Author(s):  
Daniel G Heslep ◽  
PS Berge
Keyword(s):  
Discourse Analysis ◽  
Deleterious Effect ◽  
Application Programming Interface ◽  
Third Party ◽  
White Supremacist ◽  
Public Commitment ◽  
Application Programming ◽  
Programming Interface

Discord, a popular community chat application, has rhetorically distanced itself from its associations with white supremacist content through a public commitment to proactive moderation. However, Discord relies extensively on third-party services (like bots and server bulletins), which have been overlooked in their role in facilitating hateful networks. This study notes how Discord offloads searchability to server bulletin sites like Disboard, to deleterious effect. This study involves two parts: (1) we use critical technoculture discourse analysis to examine Discord’s blogs, policies, and application programming interface and (2) we present data scraped from 2741 Discord servers listed on Disboard, revealing networks of hateful and white supremacist communities that openly use “edgy,” raiding-oriented, and toxic messaging. These servers exploit Discord’s moderation tools and affordances to proliferate within Discord’s distributed ecology. We argue that Discord’s policies fail to address its reliance on unmoderated third-party services or the networked practices of its toxic communities.

Cluster analyses of metal-organic fragments using the dSNAP software

2009 ◽  
Vol 65 (6) ◽  
pp. 707-714
Author(s):  
Anna Collins ◽  
Chick C. Wilson ◽  
Christopher J. Gilmore
Keyword(s):  
Metal Complex ◽  
Computer Program ◽  
Cambridge Structural Database ◽  
Clustering Method ◽  
Cluster Analyses ◽  
Organic Systems ◽  
Different Types ◽  
Metal Organic ◽  
Structural Database

The dSNAP computer program has been used to classify searches of the Cambridge Structural Database for two ligands: —O—CH2—CH2—O— and N(CH2CH2O—)3 commonly found in metal-organic systems. The clustering method used is based on total geometries (i.e. all the lengths and angles involving all the atoms in the search fragment, whether bonded or not) and proved capable of distinguishing in a wholly automatic, objective way between different types of metal complex purely on the basis of the geometry of the ligand and the relative positions of the O atoms to the metals.

scholarly journals LTTng CLUST: A System-Wide Unified CPU and GPU Tracing Tool for OpenCL Applications

2015 ◽  
Vol 2015 ◽  
pp. 1-14 ◽  
Author(s):  
David Couturier ◽  
Michel R. Dagenais
Keyword(s):  
Application Programming Interface ◽  
Third Party ◽  
Battery Life ◽  
Portable Devices ◽  
Processing Unit ◽  
Central Processing ◽  
Application Programming ◽  
Graphical Processing ◽  
Performance Analysis Tools ◽  
Programming Interface

As computation schemes evolve and many new tools become available to programmers to enhance the performance of their applications, many programmers started to look towards highly parallel platforms such as Graphical Processing Unit (GPU). Offloading computations that can take advantage of the architecture of the GPU is a technique that has proven fruitful in recent years. This technology enhances the speed and responsiveness of applications. Also, as a side effect, it reduces the power requirements for those applications and therefore extends portable devices battery life and helps computing clusters to run more power efficiently. Many performance analysis tools such as LTTng, strace and SystemTap already allow Central Processing Unit (CPU) tracing and help programmers to use CPU resources more efficiently. On the GPU side, different tools such as Nvidia’s Nsight, AMD’s CodeXL, and third party TAU and VampirTrace allow tracing Application Programming Interface (API) calls and OpenCL kernel execution. These tools are useful but are completely separate, and none of them allow a unified CPU-GPU tracing experience. We propose an extension to the existing scalable and highly efficient LTTng tracing platform to allow unified tracing of GPU along with CPU’s full tracing capabilities.

scholarly journals The use of small-molecule structures to complement protein–ligand crystal structures in drug discovery

2017 ◽  
Vol 73 (3) ◽  
pp. 240-245 ◽  
Author(s):  
Colin R. Groom ◽  
Jason C. Cole
Keyword(s):  
Drug Discovery ◽  
Crystal Structures ◽  
Small Molecule ◽  
Structural Chemistry ◽  
Cambridge Structural Database ◽  
Complement Protein ◽  
Ligand Discovery ◽  
Structural Database ◽  
Core Part

Many ligand-discovery stories tell of the use of structures of protein–ligand complexes, but the contribution of structural chemistry is such a core part of finding and improving ligands that it is often overlooked. More than 800 000 crystal structures are available to the community through the Cambridge Structural Database (CSD). Individually, these structures can be of tremendous value and the collection of crystal structures is even more helpful. This article provides examples of how small-molecule crystal structures have been used to complement those of protein–ligand complexes to address challenges ranging from affinity, selectivity and bioavailability though to solubility.

scholarly journals APIfix: output-oriented program synthesis for combating breaking changes in libraries

2021 ◽  
Vol 5 (OOPSLA) ◽  
pp. 1-27
Author(s):  
Xiang Gao ◽  
Arjun Radhakrishna ◽  
Gustavo Soares ◽  
Ridwan Shariffdeen ◽  
Sumit Gulwani ◽  
...  
Keyword(s):  
Program Synthesis ◽  
Application Programming Interface ◽  
Third Party ◽  
Security Vulnerabilities ◽  
Synthesis Algorithm ◽  
Transformation Rules ◽  
Art Program ◽  
Application Programming ◽  
Api Usage ◽  
Programming Interface

Use of third-party libraries is extremely common in application software. The libraries evolve to accommodate new features or mitigate security vulnerabilities, thereby breaking the Application Programming Interface(API) used by the software. Such breaking changes in the libraries may discourage client code from using the new library versions thereby keeping the application vulnerable and not up-to-date. We propose a novel output-oriented program synthesis algorithm to automate API usage adaptations via program transformation. Our aim is not only to rely on the few example human adaptations of the clients from the old library version to the new library version, since this can lead to over-fitting transformation rules. Instead, we also rely on example usages of the new updated library in clients, which provide valuable context for synthesizing and applying the transformation rules. Our tool APIFix provides an automated mechanism to transform application code using the old library versions to code using the new library versions - thereby achieving automated API usage adaptation to fix the effect of breaking changes. Our evaluation shows that the transformation rules inferred by APIFix achieve 98.7% precision and 91.5% recall. By comparing our approach to state-of-the-art program synthesis approaches, we show that our approach significantly reduces over-fitting while synthesizing transformation rules for API usage adaptations.

Vehicular System Management Architecture and Application Platform

2012 ◽  
pp. 426-444
Author(s):  
Teng-Wen Chang ◽  
Jiann-Liang Chen
Keyword(s):  
Service Providers ◽  
Application Programming Interface ◽  
Third Party ◽  
System Management ◽  
Service Initiative ◽  
Remote Management ◽  
Management Architecture ◽  
Application Programming ◽  
Equipment Manufacture ◽  
Programming Interface

Notably, not all telematics services can be used in telematics terminals as a result of the varied platform standards. The main issues are that most telematics technologies depend on vertical, proprietary and closed per-OEM Original Equipment Manufacture (OEM) platforms, forming islands of non-interoperable technology and preventing third-party service providers from creating valuable services. In this study, the Open Gateway Service Initiative Vehicle Expert Group (OSGi/VEG) was integrated into an Android platform to generate a vehicular Android/OSGi platform that has the advantages of both original platforms, such as remote management, rich class sharing, proprietary vehicular applications, security policies, easy management of application programming interface (APIs), and an environment with increased openness. Furthermore, this study integrates the cloud computing mechanism into the Android/OSGi platform, which allows service providers to upload their telematics bundles onto storage clouds via the provisioning server.

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