Mercurial > repos > bgruening > openbabel
changeset 21:c09a44237bd5
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Tue, 23 Jul 2013 14:53:21 +0200 |
| parents | 2aea0f82c5af |
| children | b4ba90dcfde0 |
| files | convert/ob_convert.xml repository_dependencies.xml |
| diffstat | 2 files changed, 4 insertions(+), 2 deletions(-) [+] |
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--- a/convert/ob_convert.xml Tue Jul 23 00:53:53 2013 +0200 +++ b/convert/ob_convert.xml Tue Jul 23 14:53:21 2013 +0200 @@ -429,7 +429,9 @@ **What this tool does** -The compound converter joins several `Open Babel command prompt converters`_ in an easy to use tool. It converts various chemistry and moleculare modeling data files. The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state & pH) others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI). +The compound converter joins several `Open Babel command prompt converters`_ in an easy to use tool. It converts various chemistry and moleculare modeling data files. +The output format can be specified as well as several parameters. Some parameters are available for all tools (e.g. protonation state and pH) +others are specific for a given output format (e.g. exclude isotopes for conversion to canSMI). -----
--- a/repository_dependencies.xml Tue Jul 23 00:53:53 2013 +0200 +++ b/repository_dependencies.xml Tue Jul 23 14:53:21 2013 +0200 @@ -1,4 +1,4 @@ <?xml version='1.0' encoding='utf-8'?> <repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format)."> - <repository changeset_revision="e6493849afd3" name="molecule_datatypes" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" /> + <repository changeset_revision="18ff2d6e1dca" name="molecule_datatypes" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/" /> </repositories> \ No newline at end of file