Files
rdkit/Code/DistGeom/DistGeomUtils.cpp
hjuinj 8857bf8a69 Add custom distance bounds parameter for ETKDG conformer generation (#4516)
* add custom parameter  to tune the relative weights of distance bounds to all the other force terms during ETKDG conformer generation

* fixes as per reviewer comments
2021-09-16 12:32:10 +02:00

17 KiB