ghutchis

#!/usr/bin/env python

import sys
import json
import subprocess

# example molecule for testing
water = {
"chemicalJson": 1,
"atoms": {

ghutchis

  auto graph = m_molecule->graph();

  for (Index i = 0; i < m_molecule->atomCount(); ++i)
  {
    // print the symbol for the atom
    Core::Atom atom = m_molecule->atom(i);
    std::string atomType = Core::Elements::symbol(atom.atomicNumber());
    std::cout << "Atom " << atomType << " (" << i << ")" << std::endl;

    // check neighbors

ghutchis

#!/usr/bin/env python

import sys
import os
import math

from openbabel import pybel

# read in a file and scan the torsions
# generate a bunch of XYZ files with varied phi / psi angles