diff --git a/modules/base/doc/base.rst b/modules/base/doc/base.rst index 72d9ed9dcc547e63247afb10905942c1be04a8b0..24bbf4448bafc9c09046204c92899e9ea49f21e6 100644 --- a/modules/base/doc/base.rst +++ b/modules/base/doc/base.rst @@ -2,7 +2,22 @@ ================================================================================ .. toctree:: + :maxdepth: 1 + generic logging + ../bindings/bindings + ../conop/conop + ../db/db + ../geom/geom + ../gfx/gfx + ../gui/gui + ../img/base/img + ../io/io + ../mol/base/mol + ../seq/base/seq settings + table testutils + + diff --git a/modules/base/doc/settings.rst b/modules/base/doc/settings.rst index 8ba0ffc3786c1be74b85077fde007b696a85f50d..ffd01d0e7994274039e1fd58aeb8aaff82c3c53f 100644 --- a/modules/base/doc/settings.rst +++ b/modules/base/doc/settings.rst @@ -1,4 +1,4 @@ -:mod:`ost.settings` - Locate Files and Retrieve Preferences +:mod:`~ost.settings` - Locate Files and Retrieve Preferences ================================================================================ .. automodule:: ost.settings diff --git a/modules/doc/table.rst b/modules/base/doc/table.rst similarity index 100% rename from modules/doc/table.rst rename to modules/base/doc/table.rst diff --git a/modules/conop/doc/cleanup.rst b/modules/conop/doc/cleanup.rst index a7a49bdf6d1463fdead7fd9ad02180be4ea0bcbe..4f18817627883971da307bde0229f5180015274e 100644 --- a/modules/conop/doc/cleanup.rst +++ b/modules/conop/doc/cleanup.rst @@ -1,4 +1,4 @@ -:mod:`conop.cleanup <ost.conop.cleanup>` -- Sanitize structures +:mod:`~ost.conop.cleanup>` -- Sanitize structures ================================================================================ .. module:: ost.conop.cleanup diff --git a/modules/db/doc/db.rst b/modules/db/doc/db.rst index a9f2cb59f34330f5324c06312018cb17d8689b33..98a15ddc0ec3de59fb65714f386bd23ff5273ed4 100644 --- a/modules/db/doc/db.rst +++ b/modules/db/doc/db.rst @@ -1,4 +1,4 @@ -Linear Database +:mod:`~ost.db` - Linear Database =============================================================================== .. currentmodule:: ost.db diff --git a/modules/img/alg/doc/alg.rst b/modules/img/alg/doc/alg.rst index 57584f48909f0b2e6f49aff0c1f5db7f12e749fb..1825f56c544b73078df97daba86bf52afc1bb8e6 100644 --- a/modules/img/alg/doc/alg.rst +++ b/modules/img/alg/doc/alg.rst @@ -1,4 +1,4 @@ -:mod:`img.alg <ost.img.alg>` - Image Processing Algorithms +:mod:`~ost.img.alg` - Image Processing Algorithms ================================================================================ .. module:: ost.img.alg diff --git a/modules/img/base/doc/img.rst b/modules/img/base/doc/img.rst index 9fe712166cb3240e94bdecf5b146e571c5372bfe..0cd470a66cce267dc572c9e2a628ffa7e9673766 100644 --- a/modules/img/base/doc/img.rst +++ b/modules/img/base/doc/img.rst @@ -5,6 +5,7 @@ :hidden: point-size-extent + ../alg/alg .. module:: ost.img :synopsis: Images and density maps diff --git a/modules/index.rst b/modules/index.rst index e307b97022fe6818b1809792ad26fe02b2d1d392..9a286f1c114187f2c10e59968a108e447f18e2a6 100644 --- a/modules/index.rst +++ b/modules/index.rst @@ -8,40 +8,10 @@ OpenStructure documentation install intro users - base/generic base/base - geom/geom - mol/base/mol - mol/alg/molalg - mol/alg/chain_mapping - mol/alg/contact_score - mol/alg/dockq - mol/alg/helix_kinks - mol/alg/ligand_scoring - mol/alg/qsscore - mol/alg/scoring - mol/alg/stereochemistry - mol/alg/structure_analysis - mol/alg/trajectory_analysis - mol/mm/molmm - conop/conop - img/base/img - img/alg/alg - seq/base/seq - seq/alg/seqalg - seq/alg/renumber - seq/alg/aaindex - db/db - bindings/bindings - io/io - gfx/gfx - gui/gui newmodule external contributing - table - mol/alg/lddt - mol/alg/molck actions For Starters @@ -108,7 +78,7 @@ Graphical User Interface Varia -------------------------------------------------------------------------------- -**Datasets**: :doc:`tabular data <table>` +**Datasets**: :doc:`tabular data <base/table>` **Supported File Formats**: :doc:`structure formats<io/structure_formats>` | :doc:`sequence formats <io/sequence_formats>` | :doc:`sequence profile formats <io/sequence_profile_formats>` | :doc:`image formats <io/image_formats>` diff --git a/modules/mol/alg/doc/chain_mapping.rst b/modules/mol/alg/doc/chain_mapping.rst index eeb69d34a7ca70bef81b6ab0000fcd30f174f9b6..0933f252685a7b01851087d8104db8709ceacf53 100644 --- a/modules/mol/alg/doc/chain_mapping.rst +++ b/modules/mol/alg/doc/chain_mapping.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.chain_mapping <ost.mol.alg.chain_mapping>` -- Chain Mapping +:mod:`~ost.mol.alg.chain_mapping` -- Chain Mapping -------------------------------------------------------------------------------- .. automodule:: ost.mol.alg.chain_mapping diff --git a/modules/mol/alg/doc/contact_score.rst b/modules/mol/alg/doc/contact_score.rst index 489ff85d74a63e0c71b495d2aaf307df4773b4da..ebc839d47e74ca1980681772ce0f3703285a56a5 100644 --- a/modules/mol/alg/doc/contact_score.rst +++ b/modules/mol/alg/doc/contact_score.rst @@ -1,7 +1,7 @@ -:mod:`mol.alg.contact_score <ost.mol.alg.contact_score>` -- Contact based scores +:mod:`~ost.mol.alg.contact_score` -- Contact-Based Scores ------------------------------------------------------------------------------------ .. automodule:: ost.mol.alg.contact_score :members: :member-order: bysource - :synopsis: Contact based scores + :synopsis: Contact-based scores diff --git a/modules/mol/alg/doc/dockq.rst b/modules/mol/alg/doc/dockq.rst index 82b261fa7f9b91e18352ae0a95709eb761b0a8ae..4eabd307f5216e84f8faef3f906d37568cce83f2 100644 --- a/modules/mol/alg/doc/dockq.rst +++ b/modules/mol/alg/doc/dockq.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.dockq <ost.mol.alg.dockq>` -- DockQ implementation +:mod:`~ost.mol.alg.dockq` -- DockQ Implementation -------------------------------------------------------------------------------- .. module:: ost.mol.alg.dockq diff --git a/modules/mol/alg/doc/helix_kinks.rst b/modules/mol/alg/doc/helix_kinks.rst index d81aa79f08d923bbc17edd1879d23ec84d1d8266..37fc78bdb80a6761eaac03f6b8b0f04e86bda42a 100644 --- a/modules/mol/alg/doc/helix_kinks.rst +++ b/modules/mol/alg/doc/helix_kinks.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.helix_kinks <ost.mol.alg.helix_kinks>` -- Algorithms to calculate Helix Kinks +:mod:`~ost.mol.alg.helix_kinks` -- Algorithms to Calculate Helix Kinks --------------------------------------------------------------------------------------------------------------- .. automodule:: ost.mol.alg.helix_kinks diff --git a/modules/mol/alg/doc/lddt.rst b/modules/mol/alg/doc/lddt.rst index 1d058710431f7872b86f27a9bd50a4a9ff8ecd95..ae4e6d3d01cbcde6af206ca46cdd1d734c6a7fdb 100644 --- a/modules/mol/alg/doc/lddt.rst +++ b/modules/mol/alg/doc/lddt.rst @@ -1,6 +1,8 @@ -==== -lDDT -==== +:orphan: + +======================== +lDDT binary (deprecated) +======================== .. warning:: diff --git a/modules/mol/alg/doc/ligand_scoring.rst b/modules/mol/alg/doc/ligand_scoring.rst index 8f775777bc749d4fe89efdad07307841af71a146..79fcb8dceccc9c44f1130d7ad04a0853d98c1c97 100644 --- a/modules/mol/alg/doc/ligand_scoring.rst +++ b/modules/mol/alg/doc/ligand_scoring.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.ligand_scoring <ost.mol.alg.ligand_scoring>` -- Ligand scoring functions +:mod:`~ost.mol.alg.ligand_scoring` -- Ligand scoring functions ------------------------------------------------------------------------------------------ .. module:: ost.mol.alg.ligand_scoring diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index b3e77373186b5cf036a51fa12bb532db68c8b2d1..aab9fc5e207fa376d227ae4dd3fe8ec4e720f9fe 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg <ost.mol.alg>` -- Algorithms for Structures +:mod:`~ost.mol.alg` -- Algorithms for Structures ================================================================================ .. module:: ost.mol.alg @@ -7,16 +7,19 @@ Submodules -------------------------------------------------------------------------------- -* :doc:`chain_mapping – Chain Mapping <chain_mapping>` -* :doc:`contact_score – Contact based scores<contact_score>` -* :doc:`dockq – DockQ implementation<dockq>` -* :doc:`helix_kinks – Algorithms to calculate Helix Kinks<helix_kinks>` -* :doc:`ligand_scoring – Ligand scoring functions<ligand_scoring>` -* :doc:`qsscore – New QS score implementation<qsscore>` -* :doc:`scoring – Specialized scoring functions<scoring>` -* :doc:`stereochemistry – Stereochemistry Checks<stereochemistry>` -* :doc:`structure_analysis – Functions to analyze structures<structure_analysis>` -* :doc:`trajectory_analysis – DRMSD, pairwise distances and more<trajectory_analysis>` +.. toctree:: + :maxdepth: 1 + + chain_mapping + contact_score + dockq + helix_kinks + ligand_scoring + qsscore + scoring + stereochemistry + structure_analysis + trajectory_analysis Local Distance Test scores (lDDT, DRMSD) -------------------------------------------------------------------------------- @@ -1451,4 +1454,3 @@ from a :class:`ost.io.MMCifInfoBioUnit` or the derived :param bu_info: Info object :type bu_info: :class:`MMCifInfoBioUnit`/:class:`BUInfo` :returns: A :class:`ost.mol.EntityHandle` of the requested biounit - diff --git a/modules/mol/alg/doc/molck.rst b/modules/mol/alg/doc/molck.rst index 7c4d9ee6300a7076e32dd9c81161fde444f35d67..c344308c72a001bff19f60e30cc4075dab9198a4 100644 --- a/modules/mol/alg/doc/molck.rst +++ b/modules/mol/alg/doc/molck.rst @@ -1,9 +1,10 @@ +:orphan: + .. Note on large code blocks: keep max. width to 100 or it will look bad on webpage! -========================= -Molecular Checker (Molck) -========================= +Molck - the Molecular Checker binary (deprecated) +================================================= -------------------------------------- Where can I find the Molck executable? diff --git a/modules/mol/alg/doc/qsscore.rst b/modules/mol/alg/doc/qsscore.rst index d2c2d9eebd346e40f7c7c0fb27e417f178d93737..1422d625a5dca24bdb7a2745c16d307161159882 100644 --- a/modules/mol/alg/doc/qsscore.rst +++ b/modules/mol/alg/doc/qsscore.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.qsscore <ost.mol.alg.qsscore>` -- New QS score implementation +:mod:`~ost.mol.alg.qsscore` -- New QS Score Implementation -------------------------------------------------------------------------------- .. note:: diff --git a/modules/mol/alg/doc/scoring.rst b/modules/mol/alg/doc/scoring.rst index 4b0f6a7a7aaa06ab133b8db514aab25046bb0a52..a9651f5fa6f72c2c919a8b334ee33e2686353389 100644 --- a/modules/mol/alg/doc/scoring.rst +++ b/modules/mol/alg/doc/scoring.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.scoring <ost.mol.alg.scoring>` -- Specialized scoring functions +:mod:`~ost.mol.alg.scoring` -- Specialized Scoring Functions --------------------------------------------------------------------------------- .. module:: ost.mol.alg.scoring diff --git a/modules/mol/alg/doc/stereochemistry.rst b/modules/mol/alg/doc/stereochemistry.rst index 0ed0dd38f9e39fef142ce004a58b75acdad7c36f..78ebf8b02f1e199fef32521ffedcad09e053ffc1 100644 --- a/modules/mol/alg/doc/stereochemistry.rst +++ b/modules/mol/alg/doc/stereochemistry.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.stereochemistry <ost.mol.alg.stereochemistry>` -- Stereochemistry Checks +:mod:`~ost.mol.alg.stereochemistry` -- Stereochemistry Checks -------------------------------------------------------------------------------------- .. warning:: diff --git a/modules/mol/alg/doc/structure_analysis.rst b/modules/mol/alg/doc/structure_analysis.rst index 681508ac8d74a073fdd048d6389087d520a722c0..79e679ac7720e6ca8e75bb76c33e39476c38f647 100644 --- a/modules/mol/alg/doc/structure_analysis.rst +++ b/modules/mol/alg/doc/structure_analysis.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.structure_analysis <ost.mol.alg.structure_analysis>` -- Functions to analyze structures +:mod:`~ost.mol.alg.structure_analysis` -- Functions to Analyze Structures --------------------------------------------------------------------------------------------------------------- .. automodule:: ost.mol.alg.structure_analysis diff --git a/modules/mol/alg/doc/trajectory_analysis.rst b/modules/mol/alg/doc/trajectory_analysis.rst index d83c0b259592643e252dfd8df9298be552d6499a..b771f65f8a8b70ae94c174822a958f1d8a34b35c 100644 --- a/modules/mol/alg/doc/trajectory_analysis.rst +++ b/modules/mol/alg/doc/trajectory_analysis.rst @@ -1,4 +1,4 @@ -:mod:`mol.alg.trajectory_analysis <ost.mol.alg.trajectory_analysis>` -- DRMSD, pairwise distances and more +:mod:`~ost.mol.alg.trajectory_analysis` -- DRMSD, Pairwise Distances and More --------------------------------------------------------------------------------------------------------------- .. automodule:: ost.mol.alg.trajectory_analysis diff --git a/modules/mol/base/doc/mol.rst b/modules/mol/base/doc/mol.rst index b6833b05054bd4397244d4ea11180a7a93a3e344..37f7a811fde4187ac26853de7f4e884a375b3c50 100644 --- a/modules/mol/base/doc/mol.rst +++ b/modules/mol/base/doc/mol.rst @@ -8,6 +8,7 @@ The mol module implements data structures to work with molecular datasets. At its heart lie the :class:`EntityHandle` and :class:`EntityView` classes which represent molecular structures such as proteins, DNA, RNA and small molecules. There are also classes to deal with molecular surfaces. .. toctree:: + :maxdepth: 2 entity editors @@ -15,13 +16,4 @@ The mol module implements data structures to work with molecular datasets. At it surface traj ../alg/molalg - ../alg/chain_mapping - ../alg/contact_score - ../alg/dockq - ../alg/helix_kinks - ../alg/ligand_scoring - ../alg/qsscore - ../alg/scoring - ../alg/stereochemistry - ../alg/structure_analysis - ../alg/trajectory_analysis \ No newline at end of file + ../mm/molmm \ No newline at end of file diff --git a/modules/mol/mm/doc/antechamber.rst b/modules/mol/mm/doc/antechamber.rst new file mode 100644 index 0000000000000000000000000000000000000000..ea975096a99ba16d8e4f8bc775064f3a7cbe4f33 --- /dev/null +++ b/modules/mol/mm/doc/antechamber.rst @@ -0,0 +1,30 @@ +:mod:`~ost.mol.mm.antechamber` -- Generating forcefields with Antechamber +-------------------------------------------------------------------------------- + +The antechamber submodule of mol.mm defines functions to use Antechamber (from +AmberTools) to automatically generate force field parameters and load the +results into :class:`~ost.mol.mm.Forcefield` objects. + +**Example usage**: + +.. code-block:: python + + from ost.mol import mm + + # create parameters for RVP using PDB's component dictionary + mm.antechamber.RunAntechamber('RVP', 'components.cif', base_out_dir='ligands') + + # create force field + ff = mm.Forcefield() + ff = mm.antechamber.AddFromPath(ff, 'ligands/RVP') + # equivalent: ff = mm.antechamber.AddFromFiles(ff, 'ligands/RVP/frcmod', + # 'ligands/RVP/out.mpdb') + # since Antechamber cannot deal with ions, you can do it manually + ff = mm.antechamber.AddIon(ff, 'CL', 'CL', 35.45, -1.0, 0.4401, 0.4184) + # save it + ff.Save('ligands/ff.dat') + +**Functions**: + +.. automodule:: ost.mol.mm.antechamber + :members: \ No newline at end of file diff --git a/modules/mol/mm/doc/forcefield.rst b/modules/mol/mm/doc/forcefield.rst index 5b88a42d19a7e1c3cdd859e04afd555c64c9ce4a..b6a181687f91abf0975822105e71af17d903137c 100644 --- a/modules/mol/mm/doc/forcefield.rst +++ b/modules/mol/mm/doc/forcefield.rst @@ -139,33 +139,9 @@ Reading forcefields Generating forcefields with Antechamber -------------------------------------------------------------------------------- -The antechamber submodule of mol.mm defines functions to use Antechamber (from -AmberTools) to automatically generate force field parameters and load the -results into :class:`~ost.mol.mm.Forcefield` objects. - -**Example usage**: - -.. code-block:: python - - from ost.mol import mm - - # create parameters for RVP using PDB's component dictionary - mm.antechamber.RunAntechamber('RVP', 'components.cif', base_out_dir='ligands') - - # create force field - ff = mm.Forcefield() - ff = mm.antechamber.AddFromPath(ff, 'ligands/RVP') - # equivalent: ff = mm.antechamber.AddFromFiles(ff, 'ligands/RVP/frcmod', - # 'ligands/RVP/out.mpdb') - # since Antechamber cannot deal with ions, you can do it manually - ff = mm.antechamber.AddIon(ff, 'CL', 'CL', 35.45, -1.0, 0.4401, 0.4184) - # save it - ff.Save('ligands/ff.dat') - -**Functions**: - -.. automodule:: ost.mol.mm.antechamber - :members: +The :doc:`antechamber <antechamber>` submodule of mol.mm defines functions to use +Antechamber (from AmberTools) to automatically generate force field parameters +and load the results into :class:`~ost.mol.mm.Forcefield` objects. The Forcefield Class -------------------------------------------------------------------------------- @@ -707,8 +683,3 @@ The Forcefield Class :returns: :class:`BlockModifier` for this name, invalid if it can't be found - - - - - diff --git a/modules/mol/mm/doc/molmm.rst b/modules/mol/mm/doc/molmm.rst index e372ae76bc1209b0b28eebb92c28b59e28b97d9b..91e204529c14f663cb85d03f7a60a31042b197b7 100644 --- a/modules/mol/mm/doc/molmm.rst +++ b/modules/mol/mm/doc/molmm.rst @@ -1,4 +1,4 @@ -The mm Module +:mod:`~ost.mol.mm` - The mm Module ================================================================================ .. module:: ost.mol.mm @@ -79,6 +79,7 @@ Documentation interaction buildingblock forcefield + antechamber settings topology observers diff --git a/modules/seq/alg/doc/aaindex.rst b/modules/seq/alg/doc/aaindex.rst index cb875481431490d90ff35a68eed2c80378ec94ea..940794d3f6fc41d66a2172ba76af6ec1b4cd2daf 100644 --- a/modules/seq/alg/doc/aaindex.rst +++ b/modules/seq/alg/doc/aaindex.rst @@ -1,4 +1,4 @@ -:mod:`seq.alg.aaindex <ost.seq.alg.aaindex>` -- AAIndex annotations +:mod:`~ost.seq.alg.aaindex` -- AAIndex annotations -------------------------------------------------------------------------------- .. module:: ost.seq.alg.aaindex diff --git a/modules/seq/alg/doc/renumber.rst b/modules/seq/alg/doc/renumber.rst index ff161883987daa24d1b38e29468441a593b1c402..30688cd96a9e2ba5fad588c85b29e5ed1e67f210 100644 --- a/modules/seq/alg/doc/renumber.rst +++ b/modules/seq/alg/doc/renumber.rst @@ -1,4 +1,4 @@ -:mod:`seq.alg.renumber <ost.seq.alg.renumber>` -- Renumber entities +:mod:`~ost.seq.alg.renumber` -- Renumber entities -------------------------------------------------------------------- .. module:: ost.seq.alg.renumber diff --git a/modules/seq/alg/doc/seqalg.rst b/modules/seq/alg/doc/seqalg.rst index 98e0568c6db7e776cc4830764b193787a2dfa4a2..117574c5f8d5598e8f315ab1537b0254cf04ea43 100644 --- a/modules/seq/alg/doc/seqalg.rst +++ b/modules/seq/alg/doc/seqalg.rst @@ -1,4 +1,4 @@ -:mod:`seq.alg <ost.seq.alg>` -- Algorithms for Sequences +:mod:`~ost.seq.alg` -- Algorithms for Sequences ================================================================================ .. module:: ost.seq.alg @@ -7,8 +7,11 @@ Submodules -------------------------------------------------------------------------------- -* :doc:`aaindex – AAIndex annotations <aaindex>` -* :doc:`renumber – Renumber entities <renumber>` +.. toctree:: + :maxdepth: 1 + + aaindex + renumber Algorithms for Alignments -------------------------------------------------------------------------------- diff --git a/modules/seq/base/doc/seq.rst b/modules/seq/base/doc/seq.rst index 012e313059202f5373a2e9459b9399a169c7b866..de8b0de191495ab70c54d11df0d6abdcd903a2be 100644 --- a/modules/seq/base/doc/seq.rst +++ b/modules/seq/base/doc/seq.rst @@ -863,3 +863,9 @@ probabilities between Match, Insertion or Deletion states or neff values :returns: A nonsorted list of the names of all :class:`ProfileHandle` objects in the database + +.. toctree:: + :maxdepth: 2 + :hidden: + + ../alg/seqalg \ No newline at end of file