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comparison filter/ob_remSmall.xml @ 16:3d3e7c1d0f49

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Fri, 19 Jul 2013 16:27:52 +0200
parents 6493d130f018
children
comparison
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15:ec87a42dccec 16:3d3e7c1d0f49
30 </tests> 30 </tests>
31 <help> 31 <help>
32 32
33 .. class:: infomark 33 .. class:: infomark
34 34
35 **What does this tool do?** 35 **What this tool does**
36 36
37 This tool filters a library of compounds and removes small molecules. 37 Filters a library of compounds and removes small molecules below a predefined input number of atoms.
38 38
39 ----- 39 -----
40 40
41 .. class:: warningmark 41 .. class:: warningmark
42 42
43 **Tip:** some libraries may contain molecules without 1D/3D descriptor. These molecules may provoke the crashing of any other tool. As a general rule, the user is strongly adviced to run this tool before proceeding to any further step. 43 **Hint**
44
45 Some libraries may contain molecules without a 1D/3D descriptor. These molecules may provoke crashes of any other tool. It is strongly adviced to run this tool before proceeding to any further steps.
44 46
45 ----- 47 -----
46 48
47 .. class:: infomark 49 .. class:: infomark
48 50
49 **Output format:** is the same as the input file format. 51 **Output**
52
53 Same as input format.
50 54
51 ----- 55 -----
52 56
53 **This tool uses OpenBabel:** The Open Babel Package, version 2.3.0 http://openbabel.sourceforge.net/ 57 .. class:: infomark
58
59 **Cite**
60
61 N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison - `Open Babel: An open chemical toolbox.`_
62
63 .. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33
64
65 `Open Babel`_
66
67 .. _`Open Babel`: http://openbabel.org/wiki/Main_Page
54 68
55 </help> 69 </help>
56 </tool> 70 </tool>