molecuPy

molecuPy is a Python parser for Protein Data Bank (PDB) files. It provides utilities for reading and analysing the structural data contained therein.

Example

>>> import molecupy
>>> pdb = molecupy.get_pdb_remotely("1LOL")
>>> pdb.title()
'CRYSTAL STRUCTURE OF OROTIDINE MONOPHOSPHATE DECARBOXYLASE COMPLEX WITH XMP'
>>> pdb.model()
<Model (3431 atoms)>
>>> pdb.model().get_chain_by_id("A").mass()
20630.8656

Table of Contents

• Installing
  • pip
  • Requirements
• Overview
  • Creating Pdb objects
  • Accessing Pdb properties
  • Pdb Models
  • Chains
  • Small Molecules
  • Atoms
  • Binding Sites
  • Secondary Structure
  • Saving
• Full API
  • molecupy.structures.atoms (Atoms)
  • molecupy.structures.molecules (Atomic Structures)
  • molecupy.structures.chains (Residuic structures)
  • molecupy.structures.complexes (Complexes)
  • molecupy.structures.models (The Model class)
  • molecupy.pdb.pdbfile (PDB File)
  • molecupy.pdb.pdbdatafile (PDB Data File)
  • molecupy.pdb.pdb (PDBs)
  • molecupy.pdb.access (PDB Access)
  • molecupy.converters.pdbfile2pdbdatafile (PDB File to PDB Data File)
  • molecupy.converters.pdbdatafile2pdbfile (PDB Data File to PDB File)
  • molecupy.converters.pdbdatafile2model (PDB Data File to Model)
  • molecupy.converters.model2pdbdatafile (Model to PDB Data File)
  • molecupy.exceptions (Exceptions)
• Changelog
  • Release 1.1.0
  • Release 1.0.3
  • Release 1.0.2
  • Release 1.0.1
  • Release 1.0.0
  • Release 0.4.1
  • Release 0.4.0
  • Release 0.3.0
  • Release 0.2.0
  • Release 0.1.0