Skip to content
Snippets Groups Projects
Commit b4b33db5 authored by Studer Gabriel's avatar Studer Gabriel
Browse files

Edit README.md

parent ac4090fc
No related branches found
No related tags found
No related merge requests found
......@@ -34,6 +34,8 @@ default output (out.json):
ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score
```
Example output: [compare-structures_example_out.json]
By default, model-reference chains are aligned using Needleman-Wunsch.
Many benchmarking efforts such as CASP and CAMEO assume residue numbers
according to target sequence(s). Both "actions" allow to derive model-reference
......@@ -44,12 +46,15 @@ cases. This can be enabled by adding a `-rna` (residue number alignment) flag:
ost compare-structures -m model.pdb -r reference.cif.gz --lddt --local-lddt --qs-score -rna
```
The same example also contains small molecule ligands which can be scored with:
The same example also contains small molecule ligands.
We can compute LDDT-PLI and BiSyRMSD with:
```
ost compare-ligand-structures -m model.pdb -r reference.cif.gz -ml *.sdf --rmsd --lddt-pli
```
Example output: [compare-ligand-structures_example_out.json]
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
"non-polymer" entity types.
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment