diff --git a/modules/mol/alg/doc/lddt.rst b/modules/mol/alg/doc/lddt.rst index dad25005f98197556e95b15f641e6e58dd1ae83a..55a6516abe309b6c5fdfa20e98374f6ea50acdab 100644 --- a/modules/mol/alg/doc/lddt.rst +++ b/modules/mol/alg/doc/lddt.rst @@ -7,7 +7,7 @@ lDDT The executable that refers to `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ is considered deprecated. This documentation still exists for - reference but you should consider using the `compare-structures` action + reference but you should consider using the ``compare-structures`` action (:ref:`ost-compare-structures`) which utilizes the latest lDDT implementation that can deal with quaternary structures and compounds beyond the 20 standard proteinogenic amino acids. diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index be8b184d03d73268413cba407e52e6a6a07f978a..d60e1f45955f6d498c800fc97965c312a5bd35a2 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -16,6 +16,15 @@ Local Distance Test scores (lDDT, DRMSD) proteinogenic amino acids. The old code is still available and documented :doc:`here <lddt_deprecated>`. +.. note:: + + :class:`lddt.lDDTScorer` provides the raw Python API to compute lDDT but + stereochemistry checks as described in + `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ + must be done seperately. You may want to check out the + ``compare-structures`` action (:ref:`ost-compare-structures`) to + compute lDDT with pre-processing and support for quaternary structures. + .. autoclass:: ost.mol.alg.lddt.lDDTScorer :members: @@ -25,8 +34,6 @@ Local Distance Test scores (lDDT, DRMSD) .. autofunction:: ost.mol.alg.lddt.GetDefaultSymmetrySettings - - .. function:: CheckStructure(ent, \ bond_table, \ angle_table, \