Mercurial > repos > bgruening > chemfp
diff chemfp_sdf2fps/sdf2fps.xml @ 1:43a9e7d9b24f draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit a44c0a13283e873a740eabcad04f021208290dfe-dirty
author | bgruening |
---|---|
date | Sun, 01 Nov 2015 10:27:01 -0500 |
parents | 354d3c6bb894 |
children |
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--- a/chemfp_sdf2fps/sdf2fps.xml Thu Aug 15 03:27:06 2013 -0400 +++ b/chemfp_sdf2fps/sdf2fps.xml Sun Nov 01 10:27:01 2015 -0500 @@ -6,7 +6,9 @@ <requirement type="package" version="2.3.2">openbabel</requirement> </requirements> <command> +<![CDATA[ sdf2fps --pubchem "${infile}" > "${outfile}" +]]> </command> <inputs> <param name="infile" type='data' format="sdf" label="SDF file with fingerprints as metadata"/> @@ -17,6 +19,7 @@ <tests> </tests> <help> +<![CDATA[ .. class:: infomark @@ -35,7 +38,7 @@ .. _`SD-Format`: http://en.wikipedia.org/wiki/Chemical_table_file * Example:: - + 28434379 -OEChem-02031205132D @@ -45,7 +48,7 @@ 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3704 0.9433 0.0000 C 0 0 0 0 + 7.3704 0.9433 0.0000 C 0 0 0 0 ...... 1 15 1 0 0 0 0 1 35 1 0 0 0 0 @@ -57,28 +60,28 @@ 4 18 1 0 0 0 0 ...... - >PUBCHEM_COMPOUND_CID< + >PUBCHEM_COMPOUND_CID< 28434379 - > <PUBCHEM_COMPOUND_CANONICALIZED> + > <PUBCHEM_COMPOUND_CANONICALIZED> 1 - > <PUBCHEM_CACTVS_COMPLEXITY> + > <PUBCHEM_CACTVS_COMPLEXITY> 280 - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 2 - > <PUBCHEM_CACTVS_HBOND_DONOR> + > <PUBCHEM_CACTVS_HBOND_DONOR> 2 - > <PUBCHEM_CACTVS_ROTATABLE_BOND> + > <PUBCHEM_CACTVS_ROTATABLE_BOND> 2 - > <PUBCHEM_CACTVS_SUBSKEYS> + > <PUBCHEM_CACTVS_SUBSKEYS> AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - > + > ----- @@ -111,5 +114,6 @@ .. _chemfp: http://chemfp.com/ +]]> </help> </tool>