Mercurial > repos > bgruening > openbabel
diff filter/ob_filter.xml @ 16:3d3e7c1d0f49
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:27:52 +0200 |
| parents | cc63a42fd22e |
| children |
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--- a/filter/ob_filter.xml Sat Jun 01 20:02:50 2013 +0200 +++ b/filter/ob_filter.xml Fri Jul 19 16:27:52 2013 +0200 @@ -138,25 +138,30 @@ <help> -**What does this tool do?** +.. class:: infomark + +**What this tool does** + +Filters a library of compounds based on user-defined physico-chemical parameters or predefined options (e.g. Ro5, lead-like properties, etc.). Multiple parameters can be selected for more specific queries. + +----- - This tool filters a library of compounds provided by the user, based on a set of physico-chemical user-defined parameters. Multiple parameters can be selected for more specific queries. +.. class:: warningmark + +**Hint** + +| If your input file is in SDF format you can use the *Compute physico-chemical properties* tool to precalulate the properties and use the filter on that precomputed dataset. It should be faster and can be reused but it's bigger than a SMILES file. +| +| For exact matches please use the target value for both minimum and maximum parameters (e.g. a selection of exactly 4 rotatable bonds can be performed by selecting 4 as minimum and maximum value). +| +| Selecting the same property multiple times with different parameters will result in querying the largest overlapping subset of values for the parameter (e.g. a selection of between 0 and 3 rotatable bonds plus a selection between 2 and 4 will result in a query for compounds between 2 and 3 rotatable bonds). ----- .. class:: infomark -**Tip:** If your input file is in SDF format you can use the 'Compute physico-chemical properties' tool to precalulate the properties and use the filter on that precomputed dataset. It should be faster and can be reused but its bigger than a SMILES file. - -**Tip:** for exact matchings please use the target value for both the minimum and maximum parameters (e.g. a selection of EXACTLY 4 rotatable bonds can be performed by selecting 4 minimum and 4 maximum as values for the property). - -**Tip:** selecting multiple times the same property with different parameters will result in querying the largest overlapping subset of values for the parameter (e.g. a selection of between 0 and 3 rotatable bonds plus a selection between 2 and 4 will result in a query for compounds between 2 and 3 rotatable bonds). +**Definition of the pre-defined filtering rules** ------ - -.. class:: infomark - -**Definition of the pre-defined filtering rules:** **# Lipinski's Rule of Five:** =< 5 Hydrogen-bond donor groups @@ -195,15 +200,41 @@ .. class:: infomark -**Output:** the output formats included in this implementation are: +**Input** - # sdf formatted coordinates of the molecules, with selected properties stored as meta-data for each compound. +| - `SD-Format`_ +| - `SMILES Format`_ - # SMILES, InChI or mol2 formatted files containing the 1D strings or 3D coordinates of each compound. +.. _SD-Format: http://en.wikipedia.org/wiki/Chemical_table_file +.. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification ----- -**This tool uses Pybel:** N. M. O'Boyle, C. Morley and G. R. Hutchison. Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit Chem. Cent. J. 2008, 2, 5. +.. class:: infomark + +**Output** + +| SDF formatted coordinates of the molecules, with selected properties stored as meta-data for each compound. +| +| SMILES, InChI or mol2 formatted files containing the 1D strings or 3D coordinates of each compound. + +----- + +.. class:: infomark + +**Cite** + +N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_ + +.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://journal.chemistrycentral.com/content/2/1/5 + +N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison - `Open Babel: An open chemical toolbox.`_ + +.. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33 + +`Open Babel`_ + +.. _`Open Babel`: http://openbabel.org/wiki/Main_Page </help> </tool>
