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CCDC的软件检索方法
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利用CellCheckCSD 软件进行CCDC数据库的检索，查重的方法。
  
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1 CellCheckCSD
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==CellCheckCSD 软件==
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下载地址[https://ccdc.cam.ac.uk/Community/csd-community/CellCheckCSD/]
  
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==Winddows版==
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安装方法[略]
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检索方法：
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    ccdc_searcher.bat -query <XML query file path> [-results <XML results file path>] [-help]
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-query      : 检索文件，XML格式
  
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-results   : 检索结果文件，不指定则为当前目录下的 'ccdc_searcher.xml'
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1                  General Information
 
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CellCheckCSD is best used via third-party XRD data collection programs that act as an interface to it, such as Agilent's CrysAlisPro, or Bruker's APEX2. CellCheckCSD may also be used via the command line by first preparing a suitable XML input file, by using the arguments detailed below. See the example XML query files and the ReducedCellQuerySchema.txt file for details on how to construct a suitable input XML file.
 
  
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1.1                Supported Platforms
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-help      : 帮助文件
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CellCheckCSD 1.2.9 is supported on:
 
  
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Windows - Intel compatible, 64-bit:
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例：
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-         Windows 10 and 11
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    ccdc_searcher.bat -query query1.xml
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    ccdc_searcher.bat -query D:\queries\query2.xml -results D:\results\results2.xml
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    ccdc_searcher.bat -query query1.xml -results results1.xml
  
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Linux - Intel compatible. 64-bit versions are available for:
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==Linux 版==
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-          RedHat Enterprise 7.6 or higher, and 8
 
  
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-          CentOS 7.6 or higher
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安装方法[略]
  
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-         CentOS Stream 8
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检索方法：   
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    ./ccdc_searcher -query <XML query file path> [-results <XML results file path>] [-help]   
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参数同windows版本
  
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-          Ubuntu LTS 18 and 20
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将目录加入环境变量的方法：
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    export PATH=<installdir>/bin:$PATH
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We do not support Wayland as a display server protocol (see known issues).
 
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Note: As we add support for newer versions of Linux, support for older versions may have to be withdrawn. If you are using a linux version near the minimum that we support, we would recommend updating in the near future to ensure you are able to use future CSD software updates without interruption.
 
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2                  Windows Version Instructions
 
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2.1                Usage
 
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CellCheckCSD is run via the 'ccdc_searcher.bat' file located in the top directory of your installation. It is run in the following way via a DOS command prompt window from within the top directory of your installation:
 
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ccdc_searcher.bat -query <XML query file path> [-results <XML results file path>] [-help]
 
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-query      : Required Argument - the full path to the XML query file to search for
 
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-results    : Optional Argument - the full path to the XML search results file to write; if not defined, will write results to 'ccdc_searcher.xml' in current directory
 
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-help      : Optional Argument - show usage and exit
 
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2.2                Examples
 
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ccdc_searcher.bat -query query1.xml
 
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ccdc_searcher.bat -query D:\queries\query2.xml -results D:\results\results2.xml
 

2022年9月14日 (三) 14:27的最新版本

利用CellCheckCSD 软件进行CCDC数据库的检索，查重的方法。

CellCheckCSD 软件

下载地址[1]

Winddows版

安装方法[略] 检索方法： 

   ccdc_searcher.bat -query <XML query file path> [-results <XML results file path>] [-help]

-query : 检索文件，XML格式

-results : 检索结果文件，不指定则为当前目录下的 'ccdc_searcher.xml'

-help : 帮助文件

例： 

   ccdc_searcher.bat -query query1.xml
   ccdc_searcher.bat -query D:\queries\query2.xml -results D:\results\results2.xml
   ccdc_searcher.bat -query query1.xml -results results1.xml

Linux 版

安装方法[略]

检索方法： 

   ./ccdc_searcher -query <XML query file path> [-results <XML results file path>] [-help]

参数同windows版本

将目录加入环境变量的方法： 

    export PATH=<installdir>/bin:$PATH
取自“http://chemwiki.cn/index.php?title=CCDC检索方法&oldid=467”