Archive for the ‘Uncategorized’ Category

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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    DETHERM now available

    I’m pleased to report that access to the DETHERM database from the Dechema is now available.

    DETHERM database

    We have also added access to the free Chemicalize prediction service from ChemAxon, also available from the Service home page

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    The National Chemical Database Service goes Live

    Today, January 2nd, the National Chemical Database Service went live. What we deliver will, we hope, be a good first step to the development of the new Chemical Database Service that the Royal Society of Chemistry will be hosting for the next five years. This first release will provide access to a series of databases and services commonly utilized by the UK academic community. A number of these have been accessible previously through earlier variants of the CDS but new resources are already available through the new release and this will be expanded moving forward. What we deliver today will have been assembled in just a few short weeks with the holiday season in the middle as a potential disruptor. Next up is the inclusion of other database resources that we were not able to squeeze in at the end of the year.

    From this point forward we get to architect the system we intend to deliver to the community for the next five years. For clarity we should declare that the CDS that we are rolling out is not simply a matter of continuing the previous incarnation. What we will deliver will start with providing access to a series of commercial databases and services but will include development of a repository capability allowing chemists to host their data, under embargo if necessary. It will allow sharing of data between individuals, groups and institutions. It will embrace the data policies of EPSRC as a funding body and evolve as they and community practice change with time. We are at a time when the expectations regarding accessibility to data are changing and we will support the needs alongside the community. We can imagine that new data may become the basis of structure-activity relationship building, that new algorithms can be derived and existing algorithms be tweaked, all to deliver more tools, capabilities and value. We envisage a time when the investments made in the generation and analysis of chemistry data across the United Kingdom can benefit not only the UK but the entire scientific domain of chemistry, giving even greater recognition to the contributions of British Chemists.

    What the CDS service will look like in five years is tough to define in detail. Technologies, expectations and levels of community engagement will surely change. In any case we believe we will break new ground to ultimately provide a revolutionary chemical database service to enable and support chemists in the UK. We expect a long and exciting journey and encourage your feedback, participation and engagement, not only as users but as contributors!

    For now please find below a general introduction to the new service and some of our hopes for the future.

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    Service launch

    We aim to go live with the first set of CDS database services mid-morning on Wednesday 2nd January – just need to check first thing that everything works as it should. I’ll update here and @cds_rsc when it’s up and working.

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