DRAGONユーザインターフェイス
グラフィカルユーザインターフェイス
分子構造の読み込み
分子記述子の選択
一変量の統計値
チャートの表示
相関分析
2Dプロット
主成分分析
コマンドラインインターフェイス
起動スクリプト(helpページ)
$ dragon6shell --help
Version 6.0 (BETA) for Linux - v.6.0.0 - built on: 2010/10/15
Copyright 2003-2010 by Talete srl, Milano, Italy
Usage: dragon6shell.exe [-s/--script SCRIPT_FILE] [-n/--no-verbose] [-i/--install-license LICENSE_FILE [-g/--global]] [-l/--license [LICENSE_FILE]] [-f/--find-recover] [-r/--recover TEMP_FILE] [-h/--help]
Options:
-s/--script: specify the script file (.drs) to be used
-n/--no-verbose: executes Dragon without sending messages
-i/--install-license: install a license file
-g/--global: license is installed for global usage rather than only for local user
-l/--license: shows complete information of the given license file or of current license if no file is given
-f/--find-recover: finds and shows temporary file(s) from last interrupted execution(s)
-r/--recover: tries to recover a Dragon project file (.drp) from temporary file
-h/--help: shows this help
スクリプトの例(.drsファイル)
Script wizardを使用し, バッチ処理用スクリプトファイルを作成することができます.
<?xml version="1.0"?>
<DRAGON version="6.0.0" generation_date="2010/10/20">
<OPTIONS>
<SaveLayout value="true"/>
<ShowWorksheet value="false"/>
<Decimal_Separator value="."/>
<Missing_String value="NaN"/>
<DefaultMolFormat value="1"/>
<HelpBrowser value="C:\Users\affsci\AppData\Local\Google\Chrome\Application\chrome.exe"/>
<RejectUnusualValence value="false"/>
<Add2DHydrogens value="false"/>
<LogPathWalk value="true"/>
<LogEdge value="true"/>
<Weights>
<weight name="Mass"/>
<weight name="VdWVolume"/>
<weight name="Electronegativity"/>
<weight name="Polarizability"/>
<weight name="Ionization"/>
<weight name="I-State"/>
</Weights>
<SaveOnlyData value="false"/>
<SaveLabelsOnSeparateFile value="false"/>
<SaveFormatBlock value="%b - %n.txt"/>
<SaveFormatSubBlock value="%b-%s - %n - %m.txt"/>
<SaveExcludeMisVal value="false"/>
<SaveExcludeAllMisVal value="false"/>
<SaveExcludeConst value="false"/>
<SaveExcludeNearConst value="false"/>
<SaveExcludeStdDev value="false"/>
<SaveStdDevThreshold value="0.0001"/>
<SaveExcludeCorrelated value="false"/>
<SaveCorrThreshold value="0.95"/>
<SaveExclusionOptionsToVariables value="false"/>
<SaveExcludeMisMolecules value="false"/>
<SaveExcludeRejectedMolecules value="false"/>
</OPTIONS>
<DESCRIPTORS>
<block id="1" SelectAll="true"/>
<block id="2" SelectAll="true"/>
<block id="3" SelectAll="true"/>
<block id="4" SelectAll="true"/>
<block id="5" SelectAll="true"/>
<block id="6" SelectAll="true"/>
<block id="7" SelectAll="true"/>
<block id="8" SelectAll="true"/>
<block id="9" SelectAll="true"/>
<block id="10" SelectAll="true"/>
<block id="11" SelectAll="true"/>
<block id="12" SelectAll="true"/>
<block id="13" SelectAll="true"/>
<block id="14" SelectAll="true"/>
<block id="15" SelectAll="true"/>
<block id="16" SelectAll="true"/>
<block id="17" SelectAll="true"/>
<block id="18" SelectAll="true"/>
<block id="19" SelectAll="true"/>
<block id="20" SelectAll="true"/>
<block id="21" SelectAll="true"/>
<block id="22" SelectAll="true"/>
<block id="23" SelectAll="true"/>
<block id="24" SelectAll="true"/>
<block id="25" SelectAll="true"/>
<block id="26" SelectAll="true"/>
<block id="27" SelectAll="true"/>
<block id="28" SelectAll="true"/>
<block id="29" SelectAll="true"/>
</DESCRIPTORS>
<MOLFILES>
<molInput value="stdin"/>
<molInputFormat value="MDL"/>
</MOLFILES>
<OUTPUT>
<SaveStdOut value="true"/>
<SaveProject value="false"/>
<SaveFile value="false"/>
<logMode value="none"/>
</OUTPUT>
</DRAGON>
Script wizard
DRAGON メイン