diff sdf2fps.xml @ 7:0d88631bb7de draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit ed9b6859de648aa5f7cde483732f5df20aaff90e

--- a/sdf2fps.xml	Fri Mar 23 03:26:33 2018 -0400
+++ b/sdf2fps.xml	Tue May 07 13:32:50 2019 -0400
@@ -1,8 +1,8 @@
-<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="0.2">
-    <description>extract fingerprints from sdf files metadata</description>
+<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="1.5">
+    <description>- extract fingerprints from sdf file metadata</description>
     <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
     <requirements>
-        <requirement type="package" version="1.1p1">chemfp</requirement>
+        <requirement type="package" version="1.5">chemfp</requirement>
         <requirement type="package" version="2.4.1">openbabel</requirement>
     </requirements>
     <command>
@@ -11,7 +11,7 @@
 ]]>
     </command>
     <inputs>
-        <param name="infile" type='data' format="sdf" label="SDF file with fingerprints as metadata"/>
+        <param name="infile" type='data' format="sdf" label="SD-file with fingerprints as metadata"/>
     </inputs>
     <outputs>
         <data name="outfile" format="fps"/>
@@ -37,7 +37,7 @@
 
 **Input**
 
-`SD-Format`_
+`SD-Format`_, storing the atom types, together with the Cartesian coordinates.
 
 .. _`SD-Format`: http://en.wikipedia.org/wiki/Chemical_table_file
 
@@ -93,6 +93,8 @@
 
 **Output**
 
+After the first few lines, starting with a hash symbol, which contain generic information, the fingerprints are listed as hexadecimal strings.
+
 * Example::
 
 	#FPS1