Mercurial > repos > bgruening > openbabel
diff convert/ob_convert.xml @ 9:d051544e94da
Uploaded
| author | bgruening |
|---|---|
| date | Thu, 23 May 2013 17:29:11 -0400 |
| parents | 12822efbd4a4 |
| children | cc63a42fd22e |
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--- a/convert/ob_convert.xml Tue May 14 17:01:10 2013 -0400 +++ b/convert/ob_convert.xml Thu May 23 17:29:11 2013 -0400 @@ -48,6 +48,8 @@ $oformat.cml_omit $oformat.cml_continuous $oformat.cml_properties + $oformat.cml_gen2d + $oformat.cml_gen3d #elif $format == 'inchi': ##ignore less import warnings -w @@ -82,6 +84,8 @@ $oformat.sdf_no_prop $oformat.sdf_wedge_bonds $oformat.sdf_alias_out + $oformat.sdf_gen2d + $oformat.sdf_gen3d #elif $format == 'fpt': $oformat.fpt_fptype #if int($oformat.fpt_fold) > 0: @@ -93,6 +97,8 @@ $oformat.fpt_unset #elif $format == 'mol2': $oformat.mol2_ignore_res + $oformat.mol2_gen2d + $oformat.mol2_gen3d #end if ## Uniqueness according to stripped InChI's or canonical SMILES @@ -233,6 +239,8 @@ <param name="cml_omit" type="boolean" label="omit XML and namespace declarations (-xx)" truevalue="-xx" falsevalue="" checked="false" /> <param name="cml_continuous" type="boolean" label="continuous output: no formatting (-xc)" truevalue="-xc" falsevalue="" checked="false" /> <param name="cml_properties" type="boolean" label="write properties (-xp)" truevalue="-xp" falsevalue="" checked="false" /> + <param name="cml_gen2d" type="boolean" label="Generate 2D coordinates (--gen2d)" truevalue="--gen2d" falsevalue="" checked="false" /> + <param name="cml_gen3d" type="boolean" label="Generate 3D coordinates (--gen3d)" truevalue="--gen3d" falsevalue="" checked="false" /> </when> <when value="cmlr" /> <when value="com" /> @@ -319,6 +327,8 @@ <when value="mmod" /> <when value="mol2"> <param name="mol2_ignore_res" type="boolean" label="Output ignores residue information for ligands (-xl)" truevalue="-xl" falsevalue="" checked="false" /> + <param name="mol2_gen2d" type="boolean" label="Generate 2D coordinates (--gen2d)" truevalue="--gen2d" falsevalue="" checked="false" /> + <param name="mol2_gen3d" type="boolean" label="Generate 3D coordinates (--gen3d)" truevalue="--gen3d" falsevalue="" checked="false" /> </when> <when value="molreport" /> <when value="mop" /> @@ -340,6 +350,8 @@ <param name="sdf_no_prop" type="boolean" label="write no properties (-xm)" truevalue="-xm" falsevalue="" checked="false" /> <param name="sdf_wedge_bonds" type="boolean" label="use wedge and hash bonds from input (2D structures only) (-xw)" truevalue="-xw" falsevalue="" checked="false" /> <param name="sdf_alias_out" type="boolean" label="output in Alias form, e.g. Ph (-xA)" truevalue="-xA" falsevalue="" checked="false" /> + <param name="sdf_gen2d" type="boolean" label="Generate 2D coordinates (--gen2d)" truevalue="--gen2d" falsevalue="" checked="false" /> + <param name="sdf_gen3d" type="boolean" label="Generate 3D coordinates (--gen3d)" truevalue="--gen3d" falsevalue="" checked="false" /> </when> <when value="smi"> <param name="smi_exp_h" type="boolean" label="Output explicit hydrogens as such (-xh)" truevalue="-xh" falsevalue="" checked="false" />
