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.. -*- coding: utf-8 -*-
===============
API Reference
===============
The :program:`propka3` command provides a command-line interface to
PROPKA 3's functionality. It is built on classes and functions in the
:mod:`propka` module. The API of :mod:`propka` is documented here for
developers who might want to directly use the PROPKA 3 code.
.. Note::
The API is still changing and there is currently no guarantee that
it will remain stable between minor releases.
.. currentmodule:: propka
.. module:: propka
Data structures
===============
.. autosummary::
:toctree: api
atom
bonds
group
conformation_container
molecular_container
I/O
===
.. autosummary::
:toctree: api
input
lib
output
parameters
hybrid36
ligand_pka_values
run
version
Structure processing
====================
.. autosummary::
:toctree: api
protonate
hydrogens
ligand
Calculations
============
.. autosummary::
:toctree: api
calculations
coupled_groups
determinant
determinants
energy
iterative
vector_algebra
|
