pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

Update documentation for rdShapeAlign.AlignMol opt_param (#8724)

Browse Source 
* Update documentation for opt_param

* Revert default to 1.0

* revert all 0.5 default changes
This commit is contained in:
Pat Riley
2025-08-25 10:56:59 -04:00
committed by greg landrum
parent 80dcbdc461
commit 240d5fb6b4
1 changed files with 17 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
External/pubchem_shape/Wrap/cshapealign.cpp vendored
View File

@@ -197,8 +197,13 @@ probeConfId : int, optional
useColors : bool, optional
Whether or not to use colors in the scoring (default is True)
opt_param : float, optional
Balance of shape and color for optimization.
0 is only color, 0.5 is equal weight, and 1.0 is only shape
max_preiters : int, optional
In the two phase optimization, the maximum iterations done on all poses.
max_postiters : int, optional
In the two phase optimization, the maximum iterations during the second phase on
only the best poses from the first phase
Returns
@@ -226,9 +231,14 @@ probeConfId : int, optional
Probe conformer ID (default is -1)
useColors : bool, optional
Whether or not to use colors in the scoring (default is True)
optParam : float, optional
opt_param : float, optional
Balance of shape and color for optimization.
0 is only color, 0.5 is equal weight, and 1.0 is only shape
max_preiters : int, optional
In the two phase optimization, the maximum iterations done on all poses.
max_postiters : int, optional
In the two phase optimization, the maximum iterations during the second phase on
only the best poses from the first phase
applyRefShift : bool, optional
If True, apply the reference shape's shift translation to the final
coordinates.
@@ -254,8 +264,13 @@ refShape : ShapeInput
probeShape : ShapeInput
Probe shape
opt_param : float, optional
Balance of shape and color for optimization.
0 is only color, 0.5 is equal weight, and 1.0 is only shape
max_preiters : int, optional
In the two phase optimization, the maximum iterations done on all poses.
max_postiters : int, optional
In the two phase optimization, the maximum iterations during the second phase on
only the best poses from the first phase
Returns
@@ -315,4 +330,4 @@ Returns
.def_readwrite("sof", &ShapeInput::sof);
}
BOOST_PYTHON_MODULE(rdShapeAlign) { wrap_pubchemshape(); }
BOOST_PYTHON_MODULE(rdShapeAlign) { wrap_pubchemshape(); }