Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
O
openstructure
Manage
Activity
Members
Code
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Deploy
Releases
Container registry
Model registry
Analyze
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
schwede
openstructure
Commits
5d40732a
Verified
Commit
5d40732a
authored
3 weeks ago
by
Xavier Robin
Browse files
Options
Downloads
Patches
Plain Diff
doc: small touches
parent
4f2b880a
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
examples/scoring/README.md
+9
-8
9 additions, 8 deletions
examples/scoring/README.md
with
9 additions
and
8 deletions
examples/scoring/README.md
+
9
−
8
View file @
5d40732a
...
...
@@ -19,10 +19,10 @@ unzip -j example.zip
# Run the examples
The example commands here assume an OpenStructure installation
(compile instructions
:
https://openstructure.org/docs/install/).
(
[
compile instructions
](
https://openstructure.org/docs/install/
)
)
.
Running the computations in containers provide a considerably easier setup than
compiling OpenStructure from source. Instructions for setup and running
equivalent computations are available for
equivalent computations are available
below
for
*
[
Docker
](
#docker
)
*
[
Singularity
](
#singularity
)
...
...
@@ -45,9 +45,9 @@ default output (out.json):
ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
```
Results should be computed within seconds and
example output can b
e
f
ou
nd
[
here
](
compare-structures_example_out.json
)
. We refer to the
action
documentation for in-depth description of the provided data items.
Results should be computed within seconds and
saved in th
e
`
ou
t.json`
file
(
[
see example output
](
compare-structures_example_out.json
)
)
. We refer to the
action
documentation for in-depth description of the provided data items.
By default, model-reference chains are aligned using Needleman-Wunsch.
Many benchmarking efforts such as CASP and CAMEO assume residue numbers
...
...
@@ -66,9 +66,10 @@ We can compute LDDT-PLI and BiSyRMSD with:
ost compare-ligand-structures -m model.pdb -r reference.cif.gz -ml *.sdf --rmsd --lddt-pli
```
Results should be computed within seconds and example output can be found
[
here
](
compare-ligand-structures_example_out.json
)
. We refer to the action
documentation for in-depth description of the provided data items.
Results should be computed within seconds and saved in the
`out.json`
file
(
[
See example output
](
compare-ligand-structures_example_out.json
)
). We refer
to the action documentation for in-depth description of the provided data
items.
Again, it is advised to use the
`-rna`
flag if applicable. In this example,
reference ligands are directly extracted from the provided mmCIF file based on
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment