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update docs
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lmdu committed Sep 13, 2023
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2 changes: 1 addition & 1 deletion docs/conf.py
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Expand Up @@ -25,7 +25,7 @@
# https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration

extensions = ['sphinx_rtd_size']
sphinx_rtd_size_width = "90%"
sphinx_rtd_size_width = "80%"

templates_path = ['_templates']
exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
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57 changes: 53 additions & 4 deletions docs/input.rst
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Expand Up @@ -10,23 +10,68 @@ After creating or opening project file, you will be allowed to import receptors
Import Receptors
----------------

#. Go **File** menu -> **Import Receptors** to select receptor files and import to Dockey.
#. Go **File** menu -> **Import Receptor from PDB** to open a dialog, and then input an PDB ID and click ``Import`` button. The Dockey will automatically download the molecule from `RCSB PDB <https://www.rcsb.org/>`_ database and import it.
Import from local file
^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Receptors** to select receptor files and click **Open** to import into Dockey.

Import from PDB database
^^^^^^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Receptor from Database** -> **PDB** to open a dialog:

.. rst-class:: wy-text-center

|pdb|

Then input PDB IDs using comma to separate multiple ones and click ``OK`` button. The Dockey will automatically download the molecule from `RCSB PDB <https://www.rcsb.org/>`_ database and import it.

Import Ligands
--------------

#. Go **File** menu -> **Import Ligands** to select ligand files and import to Dockey.
#. Go **File** menu -> **Import Ligand from Zinc** to open a dialog, and then input an Zinc ID, select Zinc version (15 or 20), and click ``Import`` button. The Dockey will automatically download the molecule from `Zinc <https://zinc.docking.org/>`_ database and import it.
Import from local file
^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Ligands** to select ligand files and import to Dockey.

Import from SDF file
^^^^^^^^^^^^^^^^^^^^

If you want to import all ligands from SDF file database. You can go to **File** menu -> **Import Ligand from Database** -> **SDF** to select the sdf file with multiple molecules to import.

Import from Zinc database
^^^^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Ligand from Database** -> **Zinc** to open a dialog:

.. rst-class:: wy-text-center

|zinc|

Then input Zinc IDs using comma to separate multiple ones and click ``OK`` button. The Dockey will automatically download the molecule from `Zinc <https://zinc.docking.org/>`_ database and import it.

Import from PubChem database
^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Ligand from Database** -> **PubChem** to open a dialog:

.. rst-class:: wy-text-center

|pubchem|

Then input PubChem IDs using comma to separate multiple ones and click ``OK`` button. The Dockey will automatically download the molecule from `PubChem <https://pubchem.ncbi.nlm.nih.gov/>`_ database and import it.

Import from ChEMBL database
^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Go **File** menu -> **Import Ligand from Database** -> **ChEMBL** to open a dialog:

.. rst-class:: wy-text-center

|chembl|

Then input ChEMBL IDs using comma to separate multiple ones and click ``OK`` button. The Dockey will automatically download the molecule from `ChEMBL <https://www.ebi.ac.uk/chembl/>`_ database and import it.

Molecular List
--------------

Expand Down Expand Up @@ -54,6 +99,10 @@ You can use **View Details** to obtain detailed information of molecule includin
:width: 400
.. |zinc| image:: _static/zinc.png
:width: 400
.. |pubchem| image:: _static/pubchem.png
:width: 400
.. |chembl| image:: _static/chembl.png
:width: 400
.. |mol| image:: _static/molecules.png
:width: 400
.. |molmenu| image:: _static/molmenus.png
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