# HG changeset patch
# User Bjoern Gruening <bjoern.gruening@gmail.com>
# Date 1374244053 -7200
# Node ID e6493849afd37480cc8e5e3159e0f8fe03be2d2a
# Parent  a1474892287e7457df0db6263179674b21a1b223
ChemicalToolBoX update.

diff -r a1474892287e -r e6493849afd3 force_pre-commit_hook_temp_file
diff -r a1474892287e -r e6493849afd3 sdf_to_smi_converter.xml
--- a/sdf_to_smi_converter.xml	Mon May 27 16:58:40 2013 +0200
+++ b/sdf_to_smi_converter.xml	Fri Jul 19 16:27:33 2013 +0200
@@ -6,33 +6,12 @@
     </requirements>
     <command >
         obabel -isdf "${input}"
-        #if $can:
             -ocan
-        #else:
-            -osmi 
-        #end if
             -O "${output}" -e 
-        $remove_h
-        #if $iso_chi or $can or $exp_h:
-            -x$iso_chi$exp_h$can
-        #end if
-        #if $dative_bonds:
-            -b
-        #end if
-        #if int($ph) >= 0:
-            -p $ph
-        #end if
-
         2>&#38;1
     </command>
     <inputs>
         <param name="input" type="data" format="sdf" label="Molecules in SDF-format"/>
-        <param name="iso_chi" type="boolean" label="Do not include isotopic or chiral markings (-xi)" truevalue="i" falsevalue="" checked="false" />
-        <param name="can" type="boolean" label="Output in canonical form (-xc)" truevalue="c" falsevalue="" checked="false" />
-        <param name="exp_h" type="boolean" label="Output explicit hydrogens as such (-xh)" truevalue="h" falsevalue="" checked="false" />
-        <param name="remove_h" type="boolean" label="Delete hydrogen atoms (-d)" truevalue="-d" falsevalue="" />
-        <param name="ph" size="3" type="float" value="-1" label="Add hydrogens appropriate for pH (-p)" help="-1 means deactivated"/>
-        <param name="dative_bonds" type="boolean" label="Convert dative bonds (e.g. [N+]([O-])=O to N(=O)=O) (-b)" truevalue="-b" falsevalue="" />
     </inputs>
     <outputs>
         <data name="output" format="smi"/>