Expose basinThresh to the python layer (#8283)

* expose basinThresh to the python layer

* docs: add the line about client code

* docs: remove warning
This commit is contained in:
Niels Maeder
2025-02-20 10:12:17 +01:00
committed by greg landrum
parent d1204b4175
commit 187194a5d9

View File

@@ -509,6 +509,8 @@ BOOST_PYTHON_MODULE(rdDistGeom) {
.def_readwrite("optimizerForceTol", &PyEmbedParameters::optimizerForceTol,
"the tolerance to be used during the distance-geometry "
"force field minimization")
.def_readwrite("basinThresh", &PyEmbedParameters::basinThresh,
"set the basin threshold for the DGeom force field.")
.def_readwrite("ignoreSmoothingFailures",
&PyEmbedParameters::ignoreSmoothingFailures,
"try and embed the molecule if if triangle smoothing of "