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import openbabel | |
# Copyright 2009 TJ O'Donnell | |
class recap: | |
# RECAP-Retrosynthetic Combinatorial Analysis Procedure | |
# J. Chem. Inf. Comput. Sci. 1998, 38, 511-522 | |
def __init__(self, mol, minsize=5): | |
self.mol = mol; | |
# minimum allowed size (atom count) of fragment | |
self.minsize = minsize; | |
# bonded atom pairs populated by the apply method, |
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<!DOCTYPE html><html><head><script type="text/javascript" src="http://maps.google.com/maps/api/js?sensor=false"></script><link rel="stylesheet" href="style.css"><script>var map; | |
function initialize() { | |
var myLatlng = new google.maps.LatLng(35.360556,138.727778); | |
var myOptions = { | |
zoom: 11, | |
center: myLatlng, | |
mapTypeId: google.maps.MapTypeId.ROADMAP | |
} | |
map = new google.maps.Map(document.getElementById("map_canvas"), myOptions); |
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$ -> | |
Todo = Backbone.Model.extend( | |
defaults: -> | |
title: "empty todo..." | |
order: Todos.nextOrder() | |
done: false | |
initialize: -> | |
@set title: @defaults.title unless @get("title") |
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!!! 5 | |
html | |
head | |
title jqm Tweet | |
link(rel="stylesheet", href="http://code.jquery.com/mobile/1.0/jquery.mobile-1.0.min.css") | |
script(src="http://code.jquery.com/jquery-1.7.1.min.js") | |
script(src="http://code.jquery.com/mobile/1.0/jquery.mobile-1.0.min.js") | |
meta(name="viewport", content="width=device-width, initial-scale=1") | |
meta(charset="UTF-8") | |
style |
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<table> | |
<tr> | |
<th>Item</th> | |
<th>Price</th> | |
<th>Quantity</th> | |
<th>Total</th> | |
</tr> | |
<tr> | |
<td>Coffee mug</td> | |
<td>$10.00</td> |
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import openbabel as ob | |
from tempfile import mkstemp, mkdtemp | |
from os import removedirs, unlink, system, environ | |
import re | |
import os.path | |
import string | |
from random import choice | |
def randstr(n): | |
"""ランダムなファイル名を生成するため""" |
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import openbabel as ob | |
import os.path,sys,re | |
from tempfile import mkstemp | |
def to_gasfile(input,type="sdf"): | |
""" convert file to gaston format""" | |
(n,gastonfile) = mkstemp() | |
f = open(gastonfile, 'w') |
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