26a5ab042e
- use autosummary (with custom module template) - updated module docs for all modules so that they are included with sphinx autodocs
79 lines
1.1 KiB
ReStructuredText
79 lines
1.1 KiB
ReStructuredText
.. -*- coding: utf-8 -*-
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===============
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API Reference
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===============
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The :program:`propka3` command provides a command-line interface to
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PROPKA 3's functionality. It is built on classes and functions in the
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:mod:`propka` module. The API of :mod:`propka` is documented here for
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developers who might want to directly use the PROPKA 3 code.
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.. Note::
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The API is still changing and there is currently no guarantee that
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it will remain stable between minor releases.
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.. currentmodule:: propka
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.. module:: propka
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Data structures
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===============
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.. autosummary::
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:toctree: api
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atom
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bonds
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group
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conformation_container
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molecular_container
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I/O
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===
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.. autosummary::
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:toctree: api
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input
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lib
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output
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parameters
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hybrid36
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ligand_pka_values
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run
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version
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Structure processing
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====================
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.. autosummary::
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:toctree: api
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protonate
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hydrogens
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ligand
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Calculations
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============
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.. autosummary::
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:toctree: api
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calculations
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coupled_groups
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determinant
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determinants
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energy
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iterative
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vector_algebra
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