bcc

Generate bond charge corrections for molecules from a collection of BCC parameters.

Classes

BCCCollection

The settings which describes which BCCs should be applied, as well as information about how they should be applied.

BCCGenerator

A class for generating the bond charge corrections which should be applied to a molecule.

BCCParameter

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.

TYPE_CHECKING

bool(x) -> bool

Functions

compare_openeye_parity

A utility function to compute the bond charge corrections on a molecule using both the internal AM1BCC implementation, and the OpenEye AM1BCC implementation.

original_am1bcc_corrections

Returns the bond charge corrections originally reported in the literture [1]_.

`BCCCollection`	The settings which describes which BCCs should be applied, as well as information about how they should be applied.
`BCCGenerator`	A class for generating the bond charge corrections which should be applied to a molecule.
`BCCParameter`	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.
`TYPE_CHECKING`	bool(x) -> bool

`compare_openeye_parity`	A utility function to compute the bond charge corrections on a molecule using both the internal AM1BCC implementation, and the OpenEye AM1BCC implementation.
`original_am1bcc_corrections`	Returns the bond charge corrections originally reported in the literture [1]_.