pydseamslib.cyoda.reclassifyWater

pydseamslib.cyoda.reclassifyWater(yCloud: pydseamslib.cyoda.PointCloudDouble, q6: List[float]) → pydseamslib.cyoda.PointCloudDouble

Reclassifies atoms which may have been mis-classified as water using the averaged q6 and q3 parameters.

Parameters:

• yCloud (The output molSys::PointCloud)

• q6 (Vector containing the previously calculated averaged q6 values using chill::getq6)