Skip to content

Commit

Permalink
update docs
Browse files Browse the repository at this point in the history
  • Loading branch information
ale94mleon committed Dec 15, 2023
1 parent 021cdd4 commit 466768e
Show file tree
Hide file tree
Showing 2 changed files with 4 additions and 3 deletions.
4 changes: 2 additions & 2 deletions docs/source/api.rst
Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ There are currently four implemented:
#. :meth:`moldrug.fitness.Cost` (standard). It uses all the response variables.
#. :meth:`moldrug.fitness.CostOnlyVina`. Only use the information of the Vina score.
#. :meth:`moldrug.fitness.CostMultiReceptors`. It uses all the response variables.
#. :meth:`moldrug.fitness.CostOnlyVinaMultiReceptors`. Only use the information of the Vina scores
#. :meth:`moldrug.fitness.CostMultiReceptorsOnlyVina`. Only use the information of the Vina scores


.. code-block:: python
Expand Down Expand Up @@ -86,6 +86,6 @@ Multi Receptor
Could be that our receptor presents high flexibility or that we are interested in generating specific
small molecules. In this case could be convenient to add more than one receptor to the cost function.
In :mod:`moldrug.fitness` module the cost functions
:meth:`moldrug.fitness.CostMultiReceptors` and :meth:`moldrug.fitness.CostOnlyVinaMultiReceptors`
:meth:`moldrug.fitness.CostMultiReceptors` and :meth:`moldrug.fitness.CostMultiReceptorsOnlyVina`
try to reach this goal. For the case of flexibility, we could perform docking in an ensemble
of protein structures and just keep the lower scoring rather than include all of them in the final desirability function.
3 changes: 2 additions & 1 deletion src/moldrug/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -1297,7 +1297,8 @@ def __init__(self, seed_mol: Union[Chem.rdchem.Mol, Iterable[Chem.rdchem.Mol]],
popsize : int, optional
Population size, by default 20.
beta : float, optional
Selection pressure, by default 0.001
Selection pressure. Higher values means that the best individual
are going to be sumitted for mutations more frquently, by default 0.001.
pc : float, optional
Proportion of children, by default 1
get_similar : bool, optional
Expand Down

0 comments on commit 466768e

Please sign in to comment.