Mercurial > repos > bgruening > chemfp
diff chemfp_sdf2fps/sdf2fps.xml @ 0:354d3c6bb894 draft
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author | bgruening |
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date | Thu, 15 Aug 2013 03:27:06 -0400 |
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children | 43a9e7d9b24f |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/chemfp_sdf2fps/sdf2fps.xml Thu Aug 15 03:27:06 2013 -0400 @@ -0,0 +1,115 @@ +<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="0.1.1"> + <description>extract fingerprints from sdf files 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="2.3.2">openbabel</requirement> + </requirements> + <command> + sdf2fps --pubchem "${infile}" > "${outfile}" + </command> + <inputs> + <param name="infile" type='data' format="sdf" label="SDF file with fingerprints as metadata"/> + </inputs> + <outputs> + <data name="outfile" format="fps"/> + </outputs> + <tests> + </tests> + <help> + +.. class:: infomark + +**What this tool does** + +Read an input SD file, extract the fingerprints and store them in a FPS-file. + +----- + +.. class:: infomark + +**Input** + +`SD-Format`_ + +.. _`SD-Format`: http://en.wikipedia.org/wiki/Chemical_table_file + +* Example:: + + 28434379 + -OEChem-02031205132D + + 37 39 0 0 0 0 0 0 0999 V2000 + 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 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 + ...... + 1 15 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 18 1 0 0 0 0 + ...... + + >PUBCHEM_COMPOUND_CID< + 28434379 + + > <PUBCHEM_COMPOUND_CANONICALIZED> + 1 + + > <PUBCHEM_CACTVS_COMPLEXITY> + 280 + + > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + 2 + + > <PUBCHEM_CACTVS_HBOND_DONOR> + 2 + + > <PUBCHEM_CACTVS_ROTATABLE_BOND> + 2 + + > <PUBCHEM_CACTVS_SUBSKEYS> + AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== + + > + +----- + +.. class:: infomark + +**Output** + +* Example:: + + #FPS1 + #num_bits=881 + #type=CACTVS-E_SCREEN/1.0 extended=2 + #software=CACTVS/unknown + #source=/home/mohammed/galaxy-central/database/files/000/dataset_409.dat + #date=2012-02-03T10:44:12 + 07ce04000000000000000000000000000080060000000c0600 + 00000000001a800f0000780008100000101487e9608c0bed32 + 48000580644626204101b4844805901b041c2e19511e45039b + 8b2924101609401b13e4080000000000010020000004008000 + 0010000002000000000000 28434379 + +----- + +.. class:: infomark + +**Cite** + +chemfp_ project + +.. _chemfp: http://chemfp.com/ + + + </help> +</tool>