andersx

#!/usr/bin/env python2

import numpy as np
import matplotlib.pyplot as plt
import matplotlib.ticker as ticker
import matplotlib

matplotlib.rcParams['xtick.minor.size'] = 0
matplotlib.rcParams['xtick.minor.width'] = 0

andersx

def get_arad_kernels(mols1, mols2):

    from fml.kernels import get_atomic_kernels_arad

    sigmas = [0.1 * 2**i for i in range(16)]

    amax = 23

    nm1 = len(mols1)
    nm2 = len(mols2)

andersx

#!/usr/bin/env python2
import sys
import os

import copy 
import qml
from qml.fchl import get_atomic_kernels_fchl
from qml.fchl import get_atomic_symmetric_kernels_fchl
from qml.fchl import generate_fchl_representation
import random

andersx

#!/usr/bin/env python

from __future__ import print_function
import sys

def tinker2xyz(filename):

    f = open(filename, "r")
    lines = f.readlines()
    f.close()

andersx

#!/usr/bin/env python2
import sys

elements = dict()
elements["H"] = 1
elements["C"] = 6
elements["N"] = 7
elements["O"] = 8

andersx

#!/usr/bin/env bash

source ~/modules/openbabel

cp $1 temp.xyz

babel -ixyz temp.xyz -osdf temp.sdf

sdf2tinkerxyz -k ../../mmff.key < temp.sdf

andersx

#!/usr/bin/env bash
pip2 freeze --local | grep -v '^\-e' | cut -d = -f 1 | xargs pip2 install -U --user
pip3 freeze --local | grep -v '^\-e' | cut -d = -f 1 | xargs pip3 install -U --user

andersx

clear Lock
keycode 66 = Hyper_L
add mod4 = Hyper_L

andersx

#!/usr/bin/env bash
#
# The scripts needs a gif.script file.
# Mine contains:
#
# 
# set background white
# write frames {*} 800 600 "all.jpg"
#
#

andersx

# rotate 90
set background white
write frames {*} 800 600 "all.jpg"