diff --git a/modules/index.rst b/modules/index.rst index a23c7ecb2ef11618aac5cc099a8545451052f51d..b2f5bc3fb85ae35f058f08ee1213537d1dfe896f 100644 --- a/modules/index.rst +++ b/modules/index.rst @@ -28,7 +28,7 @@ For Starters **Installation**: `install from binary <http://www.openstructure.org/download/>`_ | :doc:`install from source <install>` -**Tutorial Style**: :doc:`introduction <intro>` | :doc:`molecules intro <intro-01>` | :doc:`images intro <intro-02>` | :doc:`graphics intro <intro-03>` +**Tutorial Style**: :doc:`introduction <intro>` | :doc:`molecules intro <intro-01>` | :doc:`images intro <intro-02>` | :doc:`graphics intro <intro-03>` @@ -36,7 +36,7 @@ For Starters Molecules -------------------------------------------------------------------------------- -**Overview**: :doc:`molecules intro <intro-01>` | :doc:`mol overview <mol/base/mol>` | :doc:`graphical entity<gfx/entity>` | :doc:`entity <mol/base/entity>` +**Overview**: :doc:`molecules intro <intro-01>` | :doc:`mol overview <mol/base/mol>` | :doc:`graphical entity<gfx/entity>` | :doc:`entity <mol/base/entity>` | :doc:`queries <mol/base/query>` **Input/Output**: :ref:`loading and saving molecules <mol-io>` diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst index 8099919ae73b3c596c77256d0a746d5d3edabf33..6b8bff973175fdae01feabe5fd9291326470f888 100644 --- a/modules/mol/base/doc/entity.rst +++ b/modules/mol/base/doc/entity.rst @@ -500,7 +500,14 @@ The Handle Classes .. attribute:: sec_structure The secondary structure of the residue. - + + .. attribute:: is_ligand + + Whether the residue is a ligand. When loading PDB structures, this property + is set based on the HET records. This also means, that this property will + most likely not be set properly for all except PDB files coming from + pdb.org. + .. method:: FindAtom(atom_name) Get atom by atom name. See also :attr:`atoms` diff --git a/modules/mol/base/doc/query.rst b/modules/mol/base/doc/query.rst index 156a91b065fa6ea08effb64767b0afdf970b4a9a..42b1cc057fd293d145d693133dd1446c99e47ed7 100644 --- a/modules/mol/base/doc/query.rst +++ b/modules/mol/base/doc/query.rst @@ -197,6 +197,10 @@ index is the same for views and handles. **rbfac** (float): average B (temperature) factor of residue +**ligand** (bool) Whether the residue is a ligand. For official PDB files, the ligand property is set based on HET records. + +**water** (bool) Whether the residue is water. + Properties of Atoms ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^