voronotalt 1.1.479

Voronota-LT Python bindings via SWIG

Voronota-LT Python bindings

The Voronota-LT Python interface PyPI package is hosted at https://pypi.org/project/voronotalt/.

Installation

Install with pip using this command:

pip install voronotalt

Basic usage examples

Basic usage example. generic

Voronota-LT can be used in Python code as in the following example:

import voronotalt

balls = []
balls.append(voronotalt.Ball(0, 0, 2, 1))
balls.append(voronotalt.Ball(0, 1, 0, 0.5))
balls.append(voronotalt.Ball(0.38268343236509, 0.923879532511287, 0, 0.5))
balls.append(voronotalt.Ball(0.707106781186547, 0.707106781186548, 0, 0.5))
balls.append(voronotalt.Ball(0.923879532511287, 0.38268343236509, 0, 0.5))
balls.append(voronotalt.Ball(1, 0, 0, 0.5))
balls.append(voronotalt.Ball(0.923879532511287, -0.38268343236509, 0, 0.5))
balls.append(voronotalt.Ball(0.707106781186548, -0.707106781186547, 0, 0.5))
balls.append(voronotalt.Ball(0.38268343236509, -0.923879532511287, 0, 0.5))
balls.append(voronotalt.Ball(0, -1, 0, 0.5))
balls.append(voronotalt.Ball(-0.38268343236509, -0.923879532511287, 0, 0.5))
balls.append(voronotalt.Ball(-0.707106781186547, -0.707106781186548, 0, 0.5))
balls.append(voronotalt.Ball(-0.923879532511287, -0.38268343236509, 0, 0.5))
balls.append(voronotalt.Ball(-1, 0, 0, 0.5))
balls.append(voronotalt.Ball(-0.923879532511287, 0.38268343236509, 0, 0.5))
balls.append(voronotalt.Ball(-0.707106781186548, 0.707106781186547, 0, 0.5))
balls.append(voronotalt.Ball(-0.38268343236509, 0.923879532511287, 0, 0.5))

for i, ball in enumerate(balls):
    print(f"ball {i} {ball.x:.4f} {ball.y:.4f} {ball.z:.4f} {ball.r:.4f}");

rt = voronotalt.RadicalTessellation(balls, probe=1.0)

contacts=list(rt.contacts)

print("contacts:")

for contact in contacts:
    print(f"contact {contact.index_a} {contact.index_b} {contact.area:.4f} {contact.arc_length:.4f}")

cells=list(rt.cells)

print("cells:")

for i, cell in enumerate(cells):
    print(f"cell {i} {cell.sas_area:.4f} {cell.volume:.4f}");

Basic usage example with converting output to pandas data frames

If the pandas library for data analysis is available in the Python environment, then the tessellation computation results can also be converted to pandas data frames:

rt = voronotalt.RadicalTessellation(balls, probe=1.0)

df_balls = rt.balls.to_pandas()
df_contacts = rt.contacts.to_pandas()
df_cells = rt.cells.to_pandas()

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_balls)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_contacts)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_cells)

To run this example, make sure you have installed pandas:

pip install pandas

Basic usage example with Biotite to provide input

If Biotite is available in the Python environment, the Voronota-LT can be used in Python code with Biotite as in the following example:

import voronotalt
import biotite.structure.io

structure = biotite.structure.io.load_structure("./input/assembly_1ctf.cif")

rt = voronotalt.RadicalTessellation.from_biotite_atoms(structure, include_heteroatoms=False, probe=1.4)

print("contacts:")

for contact in rt.contacts:
    if contact.index_a<5:
        print(f"contact {contact.index_a} {contact.index_b} {contact.area:.4f} {contact.arc_length:.4f}")

cells=list(rt.cells)

print("cells:")

for i, cell in enumerate(cells[:20]):
    print(f"cell {i} {cell.sas_area:.4f} {cell.volume:.4f}");

To run this example, make sure you have installed Biotite:

pip install biotite

Biomolecules-focused usage examples

Biomolecules-focused usage example, generic

Since version 1.0.1, the Voronota-LT Python bindings contain special classes and functions for processing biological macromolecules. They folow the interface of the Voronota-LT command line software interface. The main class is MolecularRadicalTessellation, a more biomolecules-focused counterpart of the basic RadicalTessellation class. Below is an example of using MolecularRadicalTessellation:

import voronotalt

mrt = voronotalt.MolecularRadicalTessellation.from_file(
    input_file="./input/assembly_1ctf.pdb1",
    read_as_assembly=True,
    restrict_contacts_for_output="[-a1 [-chain A] -a2 [-chain A2]]",
    restrict_cells_for_output="[-chain A]"
)

print("inter_residue_contacts:")

for contact in mrt.inter_residue_contact_summaries:
    print(f"ir_contact {contact.ID1_chain} {contact.ID1_residue_seq_number} {contact.ID1_residue_name} {contact.ID2_chain} {contact.ID2_residue_seq_number} {contact.ID2_residue_name} {contact.area:.4f}");

print("residue_cells:")

for cell in mrt.residue_cell_summaries:
    print(f"r_cell {cell.ID_chain} {cell.ID_residue_seq_number} {cell.ID_residue_name} {cell.sas_area:.4f} {cell.volume:.4f}");

print("inter_chain_contacts:")

for contact in mrt.inter_chain_contact_summaries:
    print(f"ic_contact {contact.ID1_chain} {contact.ID2_chain} {contact.area:.4f}");

print("chain_cells:")

for cell in mrt.chain_cell_summaries:
    print(f"c_cell {cell.ID_chain} {cell.sas_area:.4f} {cell.volume:.4f}");

mrt = voronotalt.MolecularRadicalTessellation.from_file(
    input_file="./input/assembly_1ctf.cif",
    record_everything_possible=False,
    record_inter_residue_contact_summaries=True,
    record_inter_chain_contact_summaries=True,
    record_chain_cell_summaries=True,
    restrict_contacts_for_output="[-a1 [-chain A] -a2! [-chain A]]"
)

print("inter_residue_contacts:")

for contact in mrt.inter_residue_contact_summaries:
    print(f"ir_contact {contact.ID1_chain} {contact.ID1_residue_seq_number} {contact.ID1_residue_name} {contact.ID2_chain} {contact.ID2_residue_seq_number} {contact.ID2_residue_name} {contact.area:.4f}");

print("inter_chain_contacts:")

for contact in mrt.inter_chain_contact_summaries:
    print(f"ic_contact {contact.ID1_chain} {contact.ID2_chain} {contact.area:.4f}");

print("chain_cells:")

for cell in mrt.chain_cell_summaries:
    print(f"c_cell {cell.ID_chain} {cell.sas_area:.4f} {cell.volume:.4f}");

Biomolecules-focused usage example with converting output to pandas data frames

Similarly to RadicalTessellation, the MolecularRadicalTessellation allows converting the tessellation computation results to pandas data frames if the pandas library for data analysis is available in the Python environment. Below is an example that prints heads of different output data frames that came from the MolecularRadicalTessellation object:

import voronotalt

mrt = voronotalt.MolecularRadicalTessellation.from_file(
    input_file="./input/assembly_1ctf.pdb1",
    read_as_assembly=True,
    restrict_contacts_for_output="[-a1 [-chain A] -a2 [-chain A2]]",
    restrict_cells_for_output="[-chain A]"
)

df_atoms = mrt.atom_balls.to_pandas()
df_inter_atom_contacts = mrt.inter_atom_contact_summaries.to_pandas()
df_inter_residue_contacts = mrt.inter_residue_contact_summaries.to_pandas()
df_inter_chain_contacts = mrt.inter_chain_contact_summaries.to_pandas()
df_atom_cells = mrt.atom_cell_summaries.to_pandas()
df_residue_cells = mrt.residue_cell_summaries.to_pandas()
df_chain_cells = mrt.chain_cell_summaries.to_pandas()

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_atoms)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_inter_atom_contacts)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_inter_residue_contacts)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_inter_chain_contacts)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_atom_cells)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_residue_cells)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_chain_cells)

To run this example, make sure you have installed pandas:

pip install pandas

Biomolecules-focused usage example with Biotite to provide input

If Biotite is available in the Python environment, MolecularRadicalTessellation can use biotite.structure for input:

import voronotalt
import biotite.structure.io

structure = biotite.structure.io.load_structure("./input/assembly_1ctf.cif")

mrt = voronotalt.MolecularRadicalTessellation.from_biotite_atoms(structure, include_heteroatoms=False)

print("inter_residue_contacts:")

for contact in mrt.inter_residue_contact_summaries:
    print(f"ir_contact {contact.ID1_chain} {contact.ID1_residue_seq_number} {contact.ID1_residue_name} {contact.ID2_chain} {contact.ID2_residue_seq_number} {contact.ID2_residue_name} {contact.area:.4f}");

print("residue_cells:")

for cell in mrt.residue_cell_summaries:
    print(f"r_cell {cell.ID_chain} {cell.ID_residue_seq_number} {cell.ID_residue_name} {cell.sas_area:.4f} {cell.volume:.4f}");

To run this example, make sure you have installed Biotite:

pip install biotite

Biomolecules-focused usage example with Gemmi to provide input

If Gemmi is available in the Python environment, MolecularRadicalTessellation can use gemmi.Model for input:

import voronotalt
import gemmi

structure=gemmi.read_structure("./input/assembly_1ctf.cif")
model=structure[0]

mrt = voronotalt.MolecularRadicalTessellation.from_gemmi_model_atoms(model, include_heteroatoms=False)

print("inter_residue_contacts:")

for contact in mrt.inter_residue_contact_summaries:
    print(f"ir_contact {contact.ID1_chain} {contact.ID1_residue_seq_number} {contact.ID1_residue_name} {contact.ID2_chain} {contact.ID2_residue_seq_number} {contact.ID2_residue_name} {contact.area:.4f}");

print("residue_cells:")

for cell in mrt.residue_cell_summaries:
    print(f"r_cell {cell.ID_chain} {cell.ID_residue_seq_number} {cell.ID_residue_name} {cell.sas_area:.4f} {cell.volume:.4f}");

To run this example, make sure you have installed Gemmi:

pip install gemmi

Biomolecules-focused usage example with Biopython to provide input

If Biopython is available in the Python environment, MolecularRadicalTessellation can use Biopython parsing results for input:

import voronotalt
import Bio.PDB

parser = Bio.PDB.MMCIFParser(QUIET=True)
structure = parser.get_structure("id", "./input/assembly_1ctf.cif")
atoms=structure.get_atoms()

mrt = voronotalt.MolecularRadicalTessellation.from_biopython_atoms(atoms, include_heteroatoms=False)

print("inter_residue_contacts:")

for contact in mrt.inter_residue_contact_summaries:
    print(f"ir_contact {contact.ID1_chain} {contact.ID1_residue_seq_number} {contact.ID1_residue_name} {contact.ID2_chain} {contact.ID2_residue_seq_number} {contact.ID2_residue_name} {contact.area:.4f}");

print("residue_cells:")

for cell in mrt.residue_cell_summaries:
    print(f"r_cell {cell.ID_chain} {cell.ID_residue_seq_number} {cell.ID_residue_name} {cell.sas_area:.4f} {cell.volume:.4f}");

To run this example, make sure you have installed Biopython:

pip install biopython

Biomolecules-focused usage example with custom radii

MolecularRadicalTessellation can use a configuration file to specify what van der Waals radii to assign to different atoms based on their names and their residue names:

import voronotalt

voronotalt.configure_molecular_radii_assignment_rules("./input/custom_radii.txt");

mrt = voronotalt.MolecularRadicalTessellation.from_file(
    input_file="./input/assembly_1ctf.pdb1",
    read_as_assembly=True,
    restrict_contacts_for_output="[-a1 [-chain A] -a2 [-chain A2]]",
    restrict_cells_for_output="[-chain A]"
)

df_atoms = mrt.atom_balls.to_pandas()
df_inter_atom_contacts = mrt.inter_atom_contact_summaries.to_pandas()
df_inter_residue_contacts = mrt.inter_residue_contact_summaries.to_pandas()
df_inter_chain_contacts = mrt.inter_chain_contact_summaries.to_pandas()
df_atom_cells = mrt.atom_cell_summaries.to_pandas()
df_residue_cells = mrt.residue_cell_summaries.to_pandas()
df_chain_cells = mrt.chain_cell_summaries.to_pandas()

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_atoms, n=20)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_inter_chain_contacts)

print("--------------------------------------------------------------------------------")
voronotalt.print_head_of_pandas_data_frame(df_chain_cells)

A custom radii configuration file format is the same as the one used by the standalone Voronota and Voronota-LT software. An example of a full radii configuration file is here.

Voronota-LT Rust bindings

Thanks to Mikael Lund, there is also Rust interface for Voronota-LT at https://github.com/mlund/voronota-rs.