bcc
Generate bond charge corrections for molecules from a collection of BCC parameters.
Classes
The settings which describes which BCCs should be applied, as well as information about how they should be applied.
A class for generating the bond charge corrections which should be applied to a molecule.
An object which encodes the value of a bond-charge correction, the chemical environment to which it should be applied, and provenance about its source.
bool(x) -> bool
Functions
A utility function to compute the bond charge corrections on a molecule using both the internal AM1BCC implementation, and the OpenEye AM1BCC implementation.
Returns the bond charge corrections originally reported in the literture [1]_.