Mercurial > repos > bgruening > openbabel
diff modify/ob_genProp.xml @ 16:3d3e7c1d0f49
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Fri, 19 Jul 2013 16:27:52 +0200 |
| parents | ec87a42dccec |
| children |
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--- a/modify/ob_genProp.xml Sat Jun 01 20:02:50 2013 +0200 +++ b/modify/ob_genProp.xml Fri Jul 19 16:27:52 2013 +0200 @@ -54,59 +54,82 @@ .. class:: infomark -**What does this tool do?** +**What this tool does** - This tool computes several physico-chemical properties for a set of molecules. +Computes several physico-chemical properties for a set of molecules. + +The following physico-chemical properties and descriptors are computed for each molecule: ------ + - number of hydrogen-bond donor and acceptor groups + + - number of rotatable bonds -.. class:: warningmark + - logP + + - number of rings -**Tip:** the generation of Spectrophores(TM) requires the previous addition of explicit hydrogen atoms and the proper definition of 3D coordinates. The user is directed towards the corresponding tools if accurate Spectrophores(TM) descriptors are required. + - number of heavy atoms + + - molecular weight ------ + - total Polar Surface Area + + - molecular refractivity -.. class:: infomark + - Canonical SMILES + + - InChI string -**Input:** molecular file in sdf or mol2 format files. The input file may contain multiple molecules. 3D coordinates of the files have to be provided. + - InChI-Key -**Output:** this program generates an sdf file containing several computed physico-chemical properties stored as meta-data, or a tabular formatted file with the meta-data stored in columns. + - Spectrophores(TM) ----- .. class:: infomark -The following **physico-chemical properties and descriptors** are computed for each molecule: - - # number of hydrogen-bond donor and acceptor groups - - # number of rotatable bonds +**Input** - # logP +- SDF_ +- MOL2_ - # number of rings - - # number of heavy atoms +.. _SDF: http://en.wikipedia.org/wiki/Chemical_table_file +.. _MOL2: http://www.tripos.com/index.php?family=modules,SimplePage,Mol2_File_Format2009 - # molecular weight +3D coordinates of the molecules have to be provided. - # total Polar Surface Area - - # molecular refractivity +----- - # Canonical SMILES - - # InChI string +.. class:: warningmark - # InChI-Key - - # Spectrophores(TM) +**Hint** the generation of Spectrophores(TM) requires the previous addition of explicit hydrogen atoms and the proper definition of 3D coordinates. The user is directed towards the corresponding tools if accurate Spectrophores(TM) descriptors are required. ----- -**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** + +Either a SD-file containing several computed physico-chemical properties stored as metadata or a tabular file with the metadata stored in columns. + +----- + +.. class:: infomark + +**Cite** -**Spectrophores(TM)** is a registered tool implemented in the open-source OpenBabel. Copyright (C) 2005-2010 by Silicos NV. +N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_ + +Silicos_ - |Spectrophores (TM)| is a registered tool implemented in the open-source OpenBabel. + +.. |Spectrophores (TM)| unicode:: Spectrophores U+2122 + +`Open Babel`_ + +.. _Open Babel: http://openbabel.org/wiki/Main_Page +.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf +.. _Silicos: http://openbabel.org/docs/dev/Fingerprints/spectrophore.html + </help> </tool>
