MolParse Documentation

Warning: this documentation is barebones

MolParse is a python package for parsing, modifying, and analysis of molecular structure files built on top of ASE.

Installation

Install from PyPI

pip install --upgrade molparse

Getting Started

To parse a file try:

import molparse as mp sys = mp.parse(file)

This will return a hierarchical System object (for .pdb and .gro files) which is structured as follows:

System
|__ Chain
    |__ Residue
        |__ Atom

N.B. All groups of Atom objects inherit from AtomGroup

Contents:

• Aligning molecules
  • Aligning by protein sub-System
• API Reference
  • File I/O
  • AtomGroup
  • System
  • Chain
  • Residue
  • Atom
  • RDKit tools