Mercurial > repos > bgruening > silicos_it
changeset 19:588e3ff42c28
ChemicalToolBoX update.
| author | Bjoern Gruening <bjoern.gruening@gmail.com> |
|---|---|
| date | Sun, 02 Jun 2013 19:54:27 +0200 |
| parents | fd84ab7af088 |
| children | 9d1a5ff8c04f |
| files | align-it/align-it.xml align-it/align-it_create_db.xml shape-it/shape-it.xml |
| diffstat | 3 files changed, 6 insertions(+), 6 deletions(-) [+] |
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--- a/align-it/align-it.xml Sat Jun 01 20:03:40 2013 +0200 +++ b/align-it/align-it.xml Sun Jun 02 19:54:27 2013 +0200 @@ -9,7 +9,7 @@ #if str($database.ext).strip() == 'phar': --dbType PHAR #else: - --dbType MOL + --dbType ${database.ext} #end if --dbase $database @@ -17,7 +17,7 @@ #if str($reference.ext).strip() == 'phar': --refType PHAR #else: - --refType MOL + --refType ${reference.ext} #end if ####################################### #### output options @@ -123,9 +123,9 @@ have proven to be an important and useful method in drug discovery. The functionality of Align-it_ consists mainly of two parts. -The first functionality consists of the **generation of pharmacophores from molecules** +The first functionality consists of the generation of pharmacophores from molecules (use the tool *Pharmacophore generation* if you want to store these for later use). -Second, pairs of pharmacophores can be aligned and the resulting +Second, pairs of **pharmacophores can be aligned** and the resulting score is calculated from the volume overlap resulting from the alignments.
--- a/align-it/align-it_create_db.xml Sat Jun 01 20:03:40 2013 +0200 +++ b/align-it/align-it_create_db.xml Sun Jun 02 19:54:27 2013 +0200 @@ -39,7 +39,7 @@ The functionality of Align-it_ consists mainly of two parts. The first functionality consists of the **generation of pharmacophores from molecules** -(thats the function of this tool). Second, pairs of pharmacophores +(the function of this tool). Second, pairs of pharmacophores can be aligned (use the tool *Pharmacophore Alignment*) and the resulting score is calculated from the volume overlap resulting from the alignments.
--- a/shape-it/shape-it.xml Sat Jun 01 20:03:40 2013 +0200 +++ b/shape-it/shape-it.xml Sun Jun 02 19:54:27 2013 +0200 @@ -1,4 +1,4 @@ -<tool id="shapeit" name="Shape alignment" version="0.1"> +<tool id="ctb_shapeit" name="Shape alignment" version="0.1"> <description>against a database of molecules (Shape-it)</description> <requirements> <requirement type="package" version="1.0.0">silicos_it</requirement>