Mercurial > repos > bgruening > openbabel_genprop

annotate ob_genProp.xml @ 15:50eaae9df8d3 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:05:33 +0000
parents a72ae2711a97
children
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a72ae2711a97 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
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1 <tool id="openbabel_genProp" name="Compute physico-chemical properties" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
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2 <description>for a set of molecules</description>
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3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
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4 <macros>
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5 <import>macros.xml</import>
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6 <token name="@GALAXY_VERSION@">1</token>
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7 </macros>
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8 <expand macro="requirements"/>
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9 <command detect_errors="aggressive">
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10 <![CDATA[
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11 python '$__tool_directory__/ob_genProp.py'
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12 -i '${infile}'
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13 --iformat '${infile.ext}'
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14 --oformat '${output_opts.output_format_types}'
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15 #if $output_opts.output_format_types == 'table':
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16 --header $output_opts.header
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17 #end if
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18 -o '${outfile}'
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19 ]]>
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20 </command>
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21 <inputs>
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22 <expand macro="infile_all_types"/>
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23 <conditional name="output_opts">
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24 <param name="output_format_types" type="select" label="Specify output format file">
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25 <option value="table">Tabular format</option>
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26 <option value="sdf" selected="True">sdf</option>
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27 </param>
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28 <when value="table">
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29 <param name="header" type="boolean" checked="False" label="Print the headers of the table as the first row of the table"/>
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30 </when>
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31 <when value="sdf" />
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32 </conditional>
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33 </inputs>
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34 <outputs>
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35 <data format="tabular" name="outfile" label="${tool.name} on ${on_string}">
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36 <change_format>
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37 <when input="output_opts.output_format_types" value="sdf" format="sdf"/>
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38 </change_format>
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39 </data>
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40 </outputs>
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41 <tests>
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42 <test>
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43 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
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44 <param name="output_format_types" value="sdf" />
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45 <output name="outfile" ftype="sdf" file="ob_genprop_on_CID2244.sdf" lines_diff="2" />
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46 </test>
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47 <test>
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48 <param name="infile" ftype="sdf" value="CID_2244.sdf"/>
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49 <param name="output_format_types" value="table" />
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50 <param name="header" value="true" />
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51 <output name="outfile" ftype="tabular" file="ob_genprop_on_CID2244.tabular" />
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52 </test>
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53 </tests>
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54 <help>
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55 <![CDATA[
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56
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57 .. class:: infomark
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58
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59 **What this tool does**
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60
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61 Computes several physico-chemical properties for a set of molecules.
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62
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63 The following physico-chemical properties and descriptors are computed for each molecule:
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64
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65 - number of hydrogen-bond donor and acceptor groups
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66
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67 - number of rotatable bonds
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68
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69 - logP
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70
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71 - number of rings
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72
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73 - number of heavy atoms
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74
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75 - molecular weight
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76
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77 - total Polar Surface Area
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78
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79 - molecular refractivity
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80
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81 - Canonical SMILES
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82
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83 - InChI string
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84
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85 - InChI-Key
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86
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87 - Spectrophores(TM)
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88
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89 -----
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90
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91 .. class:: infomark
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92
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93 **Input**
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94
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95 - SDF_
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96 - MOL2_
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97
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98 .. _SDF: http://en.wikipedia.org/wiki/Chemical_table_file
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99 .. _MOL2: http://www.tripos.com/index.php?family=modules,SimplePage,Mol2_File_Format2009
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100
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101 3D coordinates of the molecules have to be provided.
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102
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103 -----
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104
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105 .. class:: warningmark
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106
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107 **Hint** the generation of Spectrophores(TM) requires the previous addition of explicit hydrogen atoms and the proper definition of 3D coordinates. The user is directed towards the corresponding tools if accurate Spectrophores(TM) descriptors are required.
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108
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109 -----
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110
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111 .. class:: infomark
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112
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113 **Output**
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114
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115 Either a SD-file containing several computed physico-chemical properties stored as metadata or a tabular file with the metadata stored in columns.
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116
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117 -----
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118
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119 .. class:: infomark
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120
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121 **Cite**
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122
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123 N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_
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124
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125 Silicos_ - |Spectrophores (TM)| is a registered tool implemented in the open-source OpenBabel.
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126
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127 .. |Spectrophores (TM)| unicode:: Spectrophores U+2122
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128
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129 `Open Babel`_
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130
15
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131 .. _Open Babel: https://open-babel.readthedocs.io/en/latest/index.html
0
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132 .. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf
15
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133 .. _Silicos: https://open-babel.readthedocs.io/en/latest/Fingerprints/spectrophore.html
0
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134
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135
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136 ]]>
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137 </help>
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138 <expand macro="citations">
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139 <citation type="doi">10.1186/1752-153X-2-5</citation>
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140 </expand>
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141 </tool>