samoturk

# Maintainer: Samo Turk <samo.turk@gmail.com> 
pkgname=rdkit
_pkgname=RDKit
pkgver=2014_09_1
pkgrel=1
pkgdesc="RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python."
arch=("i686" "x86_64")
url="http://rdkit.org/"
license=('New BSD License')
depends=( 'bison' 'boost' 'boost-libs' 'cmake' 'flex' 'python' 'python-numpy' 'sqlite3' )

samoturk

Name:           rdkit
Version:        2014_09_1
Release:        0
License:        BSD-3-Clause
BuildRoot:      %{_tmppath}/%{name}-Release_%{version}-build
BuildRequires:  gcc-c++ flex bison sqlite3-devel python-numpy-devel
BuildRequires:  python-devel boost-devel cmake fdupes libopenbabel-devel
Group:          Development/Libraries/C and C++
Summary:        A collection of cheminformatics and machine-learning software
Url:            http://rdkit.org

samoturk

# Maintainer: Samo Turk <samo.turk@gmail.com> 
pkgname=rdkit
_pkgname=RDKit
pkgver=2014_09_1
pkgrel=1
pkgdesc="RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python."
arch=("i686" "x86_64")
url="http://rdkit.org/"
license=('New BSD License')
depends=( 'bison' 'boost' 'boost-libs' 'cmake' 'flex' 'python2' 'python2-numpy' 'sqlite3' )

samoturk

# Docker file that installs docker container with rdkit, ipython notebook and matplotlib
#
# rename this file to "Dockerfile"
# build with: "sudo docker build -t rdkit ."
# run with: "sudo docker run -p 127.0.0.1:8889:8888 rdkit "
# NOTE that here port 8888 gets mapped to 8889.
# point your browser to http://127.0.0.1:8889/

FROM  saltstack/ubuntu-13.10 
# Add universe repository

samoturk

import math
import pybel

def squared_distance(coordsA, coordsB):
    """Find the squared distance between two 3-tuples"""
    sqrdist = sum( (a-b)**2 for a, b in zip(coordsA, coordsB) )
    return sqrdist
    
def rmsd(allcoordsA, allcoordsB):
    """Find the RMSD between two lists of 3-tuples"""