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schwede
promod3_pipeline_benchmark
Commits
ff7fa928
Commit
ff7fa928
authored
4 years ago
by
Studer Gabriel
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ff7fa928
...
@@ -14,7 +14,7 @@ instance which is not publicly available. The steps are nevertheless documented
...
@@ -14,7 +14,7 @@ instance which is not publicly available. The steps are nevertheless documented
here for internal reference.
here for internal reference.
-
Fetch a SWISS-MODEL project with already executed template search specific to
-
Fetch a SWISS-MODEL project with already executed template search specific to
our target sequence.
'
BF.sm
'
contains such a project.
our target sequence.
*
BF.sm
*
contains such a project.
-
Execute
`sm fetch_data.py`
to extract templates, alignments and profiles. They
-
Execute
`sm fetch_data.py`
to extract templates, alignments and profiles. They
are dumped in
*data*
and all the info is summarized in
*data.csv*
.
are dumped in
*data*
and all the info is summarized in
*data.csv*
.
...
@@ -23,11 +23,11 @@ Modelling and evaluation
...
@@ -23,11 +23,11 @@ Modelling and evaluation
-
In a first step we model the target with all available templates by executing
-
In a first step we model the target with all available templates by executing
`pm build_models_from_all_templates.py`
. This reads the information in
`pm build_models_from_all_templates.py`
. This reads the information in
*data.csv*
to
build
and
dump the models in
*models*
.
*data.csv*
and
build
s/
dump
s
the models in
*models*
.
-
Executing
`pm score_all_models.py`
compares all previously built models to
-
Executing
`pm score_all_models.py`
compares all previously built models to
*target.pdb*
and prints the respective lDDT scores.
*target.pdb*
and prints the respective lDDT scores.
-
The custom modelling pipeline is defined in the two scripts denoted as
-
The custom modelling pipeline is defined in the two scripts denoted as
listing_2.py and listing_3.py which refer to the listings in the main
*
listing_2.py
*
and
*
listing_3.py
*
which refer to the listings in the main
manuscript.
manuscript.
Executing
`pm listing_2.py`
loads all templates in
*data*
and creates the
Executing
`pm listing_2.py`
loads all templates in
*data*
and creates the
custom StructureDB and FragDB. The final model gets built with the custom
custom StructureDB and FragDB. The final model gets built with the custom
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