User manual Toolbox 2.1 Release Notes
Contents
1. It now exports profiling information and parameters alongside the data points In DataPointView key press focuses a column Added Display selected feature to Data filter form Reorganised donators display in Toolbox options Fixed Data filter form displaying database name as N A Fixed vertical export not allowing new numerical metadata value Part of Terretox moved to a different endpoint tree node Updated Multicase DLLs Added possibility to import data to non existing nodes of the endpoint tree Fixed import breaking when no data region is defined Fixed Toolbox install suite handling of Firebird check Added metabolic tree visualisation Added searching in metabolic trees Changed Product name in install from QSAR Toolbox 2 0 to QSAR Toolbox New database ToxRef database New database Biodegradation in soil OASIS New database Rodent Inhalation Toxicity Database Updated database GSH Experimental RC50 updated with 159 new chemical structures Updated database Biodegradation OASIS updated with 159 new chemical structures Updated database Micronucleus ISSMIC updated with new version ISSMIC v3a 302 19Nov010 Added textual explanation of dendroid profiling schemes each line is connected to a node in the tree Added CAS filter in the WebServices wizard allowing for quick selection of a known substance Added Advanced connection parameters in the WebServices wizard allowing2. connection to custom IUCLIDS server deplyments Added the ability to search the DataMatrix by any query in the search tree by DoubleClicking Added profiling verification procedure the checksum of each profile is saved in the scheme and recalculated upon reload both values are then compared Fixed a bug which caused the Profiling Editor to appear as endless Version 1 0 Page 6 of9 February 2011 tw Pee TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes 72 Fixed bug hiding references in the Profiling Editor in explain mode 73 Fixed bug preventing comments to be loaded in the Profiling Editor in explain mode 74 Fixed bug causing poor repaint of the Databases checklist upon horizontal scroll 75 Improved visibility of the FOUND profile in the referential boundary frame 76 Profiling scheme Save as now produces schemes of type Custom 77 Changed the field used for specifying the server port in the WebServices wizard the old one was reported problematic 78 Improved speed of WebServices import by committing to the database after all substances have been downloaded 79 Improved speed of browsing the Profiling Editor selecting profiles queries is much quicker 80 Made profiling colors to be only visible in advanced mode of the Profiling Editor 81 Added Chemaxon to the list of donators 82 The DataFilter now appears in the branding color scheme 83 Fixed some of the branding artifacts 84 Fixed issues whil
3. The OECD QSAR Toolbox for Grouping Chemicals into Categories User manual Toolbox 2 1 Release Notes QSAR TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes Document history Version 1 0 February 2011 Toolbox 2 1 Release Notes Issue date February 2011 Language English If you have questions or comments that relate to this document please send them to ehscont oecd org or visit the QSAR Toolbox discussion forum at https community oecd org community toolbox forum Version 1 0 Page 2 of 9 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes Table of Contents i OVeIVIOW 55222 12201 n i aa nina c aan sens ns etes enter te 2 System Requirements ccccceeeceeeeeeeseeeseseeeseeeeseeeeeeeeeeeeeeeeeeeeeeeeaeeaeaseaaenseasenses 3 Change LOG esse ee nsmssssmsnnenennenennenennemennnnennenennnnennnn eme ennnnenennnnennnnennnnennnnennnnne Version 1 0 Page 3 of9 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes 1 Overview The Toolbox 2 1 installation is a major update A typical major upgrade removes a previous version of an application and installs a new version It has changes in the databases profiling schemes program modules and installation suite It has a number of bug fixes as well as some new features The Toolbox 2 1 employs a new database structure which means that the user needs to re import their databases or use the provid
4. e transfer data of assigned structures 85 Simple log implemented for transferred databases and inventories including the number of chemical records and data 86 Versioning When client connects to server it checks if it is compatible with server version and warns the user 87 Check for compatible client library architecture 88 Fixed coloring of CAS number of the data matrix 89 Display and depict if possible of non interpretable SMILES is accessible from the QA grid 90 Replaced ECHA inventory URL in about 91 Fixed errors during import with defined large units mg l something very long 92 Fixed a bug when using metadata containing sharp sign in dynamic tree 93 Added Duration to Data Filter 94 Fixed Excel driver not allowing more than 255 characters for a cell 95 Biobank updated 96 Carcinogenicity export using custom designations 97 Fixed bug when exporting to IUCLID5 template 34 98 Fixed bug when importing water solubility template 99 Fixed bug when vertical import raises access violation when set parameter metadata is clicked 100 Added exposure duration to short term toxicity IUCLID5 template EC FISHTOX 101 A graphic representing residuals vs independent variables is implemented in the Gaps Filling interface 102 Q2 leave one out and r2 correlation for external sets for regression models are calculated 103 Newly calculated statistical data appear in the reports 104 Editing of QMRF data f
5. ed Database Copy tool This tool can transfer all user databases from the Toolbox 2 0 format to a database in Toolbox 2 1 format For example it can transfer the data from an old Toolbox 2 0 database into the database deployed by the Toolbox 2 1 installation 2 System Requirements Minimum system requirements OS Windows 98 SE Windows ME Windows NT 4 0 Windows 2000 or Windows XP CPU Pentium 4 1GHz RAM At least 1GB of RAM HDD 6 GB free hard drive space File system NTFS Recommended system requirements OS Windows 2000 XP or newer Version 1 0 Page 4 of 9 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes CPU Pentium 4 2GHz or faster processor RAM 4GB of RAM HDD 8 GB free hard drive space File system NTFS 3 Change log Substance type expanded with Anion Cation Invalid Substance type explain to show help form Explain Q SAR prediction BB profiler to Q SAR Removed unit conversion for Time as result units for km are 1 day not transferred in Days Create a new profiler to create grouper not require Toolbox restart Display Q SARs that are associated with deeper endpoint tree nodes Save SMI has progress Search in data matrix has progress Grid index out of bounds when changing active documents 0 Select prediction form has caption about reason for selection edit report export 11 Added unit F 12 Y axis of profiler statistic is fixed to show only in
6. olor for the entire scheme 30 Added Show boundaries item in the profiling schemes popup menu SUN H d dcm A Version 1 0 Page 5 of 9 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual 31 32 33 34 35 36 65 66 67 68 69 70 71 Toolbox 2 1 Release Notes Added the list of common definitions used in masks to the list in the Structure Boundary Editor Fixed bug which prevented the Cancel button on the New profile to work Fixed bug because of which in the Profiling Mask Editor when no mask is specified instead of empty 2D a C was visible Fixed bug because of which the Simulator drop down in the query options window was editable Fixed bug which prevented the coloring of fragments with masks Updated the Substance type reference information Updated the splash screen with the new version number Changed the caption of an input function from Drawing to Structure Fixed import mapping for IUCLID5 template 34 Scales editor changed to display scales as a tree Changed default scale to be displayed in bold Changed the way the scales are displayed on the data matrix the data points are displayed using the default scale provided there is a conversion for the two Changed Data filter to remain on screen when the remove button is clicked Speed optimisation for data point number statistics Reworked import wizard GUI Changed Horizontal export
7. or QSARs developed within the Toolbox is available 105 Disabled deleting of QSAR models installed with the system 106 Explain predictions is active only when there are predictions that can be explained 107 EPIWIN Report functions of EPIWin calculators focus position in the report from where the value is taken 108 Prediction goes into the most common level of endpoint tree of all used for data points 109 List view Q SAR models in nodes below can be scrolled 110 Default unit for mass is g instead nanograms 111 Fixed bug when defining a user defined calculator Version 1 0 Page 7 of 9 February 2011 QSAR TOOLBOX QSAR Toolbox User Manual Toolbox 2 1 Release Notes 112 Units for Kb Half Life pH 7 and Kb Half Life pH 8 in some chemicals was wrongly tread as Days instead Years 113 When saving QSAR domain as a category training set chemical are added Version 1 0 Page 8 of 9 February 2011 OECD 2 rue Andr Pascal 75775 Paris Cedex 16 France Tel 4 33 1 45 24 82 00 Fax 33 1 45 24 85 00 ehscont oecd org
8. teger numbers 13 Groupers has option Show boundaries 14 After showing boundaries of Biodegradation fragments BioWin MITI profiler the done profilers was removed from data matrix fixed 15 All EPIWin calculators named Log BCF and Log BAF are renamed to have name without this Log User can change calculation unit to be in logarithmic form 16 Add non interpretable to QA categories in the QA data grid 17 Add source coloring of current relation in the QA Grid 18 Develop module for identifying uncompensated charges later added in Substance type as covalent and ionic representation 19 Checking database added in action 20 Progress added to the Grouping action 21 Predefined Endpoint tree not case sensitive in the database 22 AICS inventory relations are defined with different QA for CAS 2D Low and CAS Name High 23 Toolbox Update DB module moving user imported data from one version of the database to other version 24 Added new profiling scheme Protein Binding Potency 25 Added possibility to specify ranges in the parametric boundaries 26 Added parameter aliases named groups of parameters having priority 27 Added parameter overrides ability to change the used calculator used for a given parameter for the entire profiling scheme 28 Added training sets to profiles containing structures names and parameters 29 Added ability to specify custom profile colors as well as default c
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