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comparison convert/ob_convert.xml @ 22:b4ba90dcfde0 default tip

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Tue, 23 Jul 2013 19:00:18 +0200
parents c09a44237bd5
children
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21:c09a44237bd5 22:b4ba90dcfde0
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428 .. class:: infomark 428 .. class:: infomark
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430 **What this tool does** 430 **What this tool does**
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432 The compound converter joins several `Open Babel command prompt converters`_ in an easy to use tool. It converts various chemistry and moleculare modeling data files. 432 The compound converter joins several `Open Babel`_ command prompt converters in an easy to use tool. It converts various chemistry and moleculare modeling data files.
433 The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state and pH) 433 The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state and pH)
434 others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI). 434 others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI).
435 435
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