ashuein

#! /usr/bin/env python

import argparse
import csv
from mpi4py import MPI
import logging
import time

def parseOptions(comm_world):
    parser = argparse.ArgumentParser(

ashuein

#!/usr/bin/env python

# extract_backbone.py
# Jim Bagrow
# Last Modified: 2010-11-18

import sys, os
import networkx as nx

ashuein

#!/usr/bin/env python
'''
Chemical data about a molecule.

Molecules are defined by SMILES strings. Can work out logP values, Lipinski's 
rules, etc...

Uses rdkit
'''