vcon-py 1.0.0

Python wheels and a wrapper for Vcontacts, a tool to compute surface areas in contact using the constrained Voronoi procedure.

vcontacts-wrapper (vconpy)

A lightweight Python package to prepare arguments and run Vcontacts,
a tool to compute surface areas in contact using the constrained Voronoi procedure from the paper:

Quantification of protein surfaces, volumes and atom-atom contacts using a constrained Voronoi procedure
(doi: 10.1093/bioinformatics/18.10.1365)

This wrapper makes it easy to call the Vcontacts executables (vcon_surfaces or vcon_nrgten) directly from Python, capture their output, and optionally parse .vcon files into Python dictionaries.

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Installation

pip install vcon-py

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Example Usage

from vconpy import run_vcon

# Run Vcontacts
result_surfaces = run_vcon(
    "/path/to/receptor.pdb",
    vcon_type="surfaces"
)

# Run Vcontacts and return a dictionary instead of outputting a file
result_nrgten = run_vcon(
    "/path/to/receptor.pdb",
    as_dictionary=True
)

# NRGTEN requires setting showbonded as True
result_nrgten = run_vcon(
    "/path/to/receptor.pdb",
    as_dictionary=True,
    showbonded=True
)

print(result_nrgten.surface_dictionary)  # dict of atom-atom contact areas

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Arguments

Argument	Type	Description	Default
pdb_filename	str	Path to the input PDB file.	Required
showbonded	bool	If True, include covalently bonded atoms in the contacts (-all flag).	False
normalize	bool	If True, normalize contacts to percent of total contact area. Otherwise, contacts are given in SAS units (Ų). (-norm flag).	False
planedef	str	Plane definition for analysis. Options: X (extended radical plane), R (radical plane), B (bisecting plane).	None
as_dictionary	bool	If True, returns a Python dictionary. The .vcon file is deleted after parsing.	False

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Returns

The function returns a VconResult namedtuple with the following fields:

Field	Type	Description
vcon_filename	str	Path to the generated .vcon file.
surface_dictionary	dict	Dictionary of atom-atom contact areas (only if as_dictionary=True).
stdout	str	Standard output from the Vcontacts process.
stderr	str	Standard error from the Vcontacts process.
returncode	int	Exit code from the Vcontacts process.

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Raises

Error	Condition
ValueError	Raised if the input file does not exist, or if vcon_type is invalid.
VconError	Raised if the Vcontacts executable is missing, not executable, or fails.

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