Archive for the ‘Uncategorized’ Category

2019 CSD release available via remote desktop

The 2019 Cambridge Structural Database (CSD) update is now available through the remote desktop. This release adds more than 57,000 new entries to the database (resulting in a total of more than 970,000) and updates CSD software to the latest versions.

Visit the CCDC site for more information on the release.

Some users may find that the desktop shortcuts have not been recreated properly. You can recreate them with the following steps:

– Navigate to Start > All Programs > CCDC

– Right-click on CSD System Software 2019 and click Open

– In the resulting window, select the shortcut you need (Ctrl+click to select more than one)

– Copy them (Ctrl+C)

– Click on the desktop, then paste (Ctrl+V)

The CSD remote desktop offer users of the Chemical Database Service the ability to log in remotely from any computer and use the majority of the software and features found in a local CSD installation. For more information, visit http://cds.rsc.org/about.asp and choose Cambridge Structural Database (CSD).

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Successor to the National Chemical Database Service

We are pleased to announce that, following the recent EPSRC renewal process for the National Chemical Database Service, the NCDS will be succeeded from 2019 by the National Physical Sciences Data-science Service (PSDS) as an EPSRC National Research Facility.

The new service, run jointly by the School of Chemistry at the University of Southampton and the Scientific Computing Department at the Science and Technology Facilities Council (STFC), will expand on the current database provision to include modern data science techniques such as machine learning and artificial intelligence. Read more about the new service here: https://www.southampton.ac.uk/chemistry/news/2018/11/new-national-research-facility-psds.page.

The Royal Society of Chemistry, as existing host of the NCDS, will be working with Southampton and STFC to ensure a smooth transition and continuity of access for users of the data resources, and overlap is likely to extend into 2019 as the PSDS develops its platform.

Further details about the new service will be communicated when available.

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EPSRC issues call for renewed National Physical Sciences Database Service

Following a successful Statement of Need process demonstrating the scientific impact of the existing National Chemical Database Service, EPSRC has issued a call for proposals for a National Physical Sciences Database Service. The full details of the call can be found on the EPSRC web site.

The deadline for proposals is 10th July 2018. It is expected that a decision on the award of the grant will be made by October 2018, with the new grant beginning on 1st January 2019.

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Cambridge Structural Database – Software and Data Updates

The newest version of the Cambridge Structural Database (CSD), Version 5.35 is now available via WebCSD, X-Windows and the Remote Desktop Connection. Register here.

The CSD 2014 release contains 658,007 entries, an increase of 43,675 on the 2013 release. For more information, see the release notes.

Updates to the software to query and analysis CSD data are now available via X-Windows and the Remote Desktop:

Mercury 3.3

  • Data Analysis usability enhancements
  • 3D view enhancements
  • Packing Feature and Molecule Overlay bug-fixes
  • Copy from Mercury’s More Info 2D Diagram to many packages (including Microsoft Office)
  • Hydrogen Bond Propensity Tool enhancements

Mercury 3.3.1

  • 62 more entries are now available in the teaching subset.
  • Can now measure the distance to a plane.
  • Improvements to the usability of the Data Analysis Tool’s interface when handling descriptors.
  • Hits are now automatically loaded into the Data Analysis Tool when clicking on Spreadsheet after a packing feature search has been run.
  • After changing the Picking Mode, the Edit Structure dialog can now be used.
  • Issues with wrongly oriented labels when outputting with POV-Ray, and displaying Angle and Torsion tabs in the More Info dialog have been corrected.

    ConQuest 1.16

    • Searches can now be restricted to noncentrosymmetric or centrosymmetric space groups

    DASH 3.3.2

    • DASH is now available via the CSD Remote Desktop
    • DASH is a package for solving crystal structures from powder diffraction data. More information can be found here.

    Mogul 1.6.1

    • The speed of searches has been improved.

    The newest versions of IsoStar and Mogul have also been installed.

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    DETHERM

    DETHERM is one of the largest thermophysical databases in the world and contains:

    • 4,200,000 data sets
    • 129,500 mixtures
    • 38,850 pure compounds

    The data present in DETHERM is broadly classed as thermophysical and encompasses:

    • Phase equilibrium data (activity coefficients, gas solubilities)
    • Azeotropic data
    • Excess properties (enthalpies, heat capacities, volumes)
    • Pure component properties
    • Caloric and acoustic properties
    • Electrochemical properties
    • Pressure-Volume-Temperature (PVT) properties
    • Transport properties
    • Surface properties
    • Thermal conductivities
    • Viscosities
    • Solubilities
    • Diffusion Coefficients
    • Eutectical Data

    A factsheet with more information about DETHERM can be downloaded here:

    DETHERM

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    Inorganic Crystal Structure Database

    The Inorganic Crystal Structure Database (ICSD) is a database of:

    • 160,000 inorganic crystal structures
    • 1,700 crystal structures of elements

    The crystal structures present in the ICSD are taken from:

    • 1,900 periodicals
    • Records from 1913 – present

    Each inorganic crystal structure features additional information:

    • Structural formula
    • Space group
    • Unit cell
    • Cell parameters and cell volume
    • Experimental details (pressure, temperature, powder/single crystal)
    • Bibliographic information

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

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    Cambridge Structural Database

    The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:

    WebCSD: A browser-based interface to the CSD data

    ConQuest: For searching and retrieving CSD data

    Mercury: A range of 3D structure visualisation tools

    The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.

    WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.

    Search the CSD by:

    • Structure / substructure
    • Reduced cell
    • Structural similarity
    • Bibliographic information, compound name

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

    CSD

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    Rescheduled: ACD/Labs Webinar to Present Overview of I-Lab Technology – Tues 9th July, 4pm

    (rescheduled from last week, due to webinar hosting outage)

    This is the first of a series of webinars to provide an overview of the various systems and databases served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s I-Lab solution. I-Lab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc.

    The webinar will be at 4pm UK time on Tuesday 2nd July 2013, and will be recorded and made available later for those who register for the webinar

    You must register for the webinar. Please register using the link below, and you will receive the connection details by return.

    Register here

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    Webinar CANCELLED

    Our webinar originally scheduled for Wednesday of this week has been cancelled because we are expecting quite a large audience and need to upgrade the platform in order to deal with this. We will reschedule the webinar in due course. Our apologies.

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    ACD/Labs Webinar to Present Overview of Ilab Technology

    We are going to be starting a series of webinars to provide an overview of the various systems and databases that are being served up via the National Chemical Database Service. We will initiate this series with an overview of Advanced Chemistry Development’s Ilab solution. Ilab provides access to a series of prediction modules (NMR, PhysChem properties, Nomenclature generation etc.) as well as a number of structure searchable databases for NMR, physchem properties, toxicity properties etc. For a basic overview of the capabilities please visit the description of the service here.

    The presentation will be at 2pm UK time on Wednesday May 1st and will be held using WebEx technology. The presentation will be recorded and made available later also so if you cannot attend you will still be able to review.

    ——————————————————-
    Meeting information
    ——————————————————-
    Topic: CDS Ilab Webinar
    Date: Wednesday, 1 May 2013
    Time: 2:00, GMT Summer Time (London, GMT+01:00)
    Meeting Number: 700 455 697
    Meeting Password: (This meeting does not require a password.)

    ——————————————————-
    To  join the online meeting
    ——————————————————-
    Go to https://chemistry.webex.com/chemistry/j.php?ED=252937852&UID=484335347&RT=MTgjMjE%3D

    ——————————————————-
    Audio conference information
    ——————————————————-
    To receive a call back, provide your phone number when you join the meeting, or call the number below and enter the access code.
    Call-in toll-free number (UK): 0800-051-3810
    Call-in toll number (UK): +44-203-478-5289
    Global call-in numbers: https://chemistry.webex.com/chemistry/globalcallin.php?serviceType=MC&ED=252937852&tollFree=1
    Toll-free dialing restrictions: http://www.webex.com/pdf/tollfree_restrictions.pdf

    Access code:700 455 697

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