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View recap.py
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,
@kzfm
kzfm / googlemaptest.html
Created May 10, 2012
googlemapsでクリックするとtwittericonでマーカーが設置されるサンプル
View googlemaptest.html
<!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);
View gist:2318538
$ ->
Todo = Backbone.Model.extend(
defaults: ->
title: "empty todo..."
order: Todos.nextOrder()
done: false
initialize: ->
@set title: @defaults.title unless @get("title")
@kzfm
kzfm / jqmtweet.jade
Created Mar 20, 2012
jQuery Mobile Tweet
View jqmtweet.jade
!!! 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
@kzfm
kzfm / table.html
Created Dec 4, 2011
HTML5 table sample
View table.html
<table>
<tr>
<th>Item</th>
<th>Price</th>
<th>Quantity</th>
<th>Total</th>
</tr>
<tr>
<td>Coffee mug</td>
<td>$10.00</td>
View gamess.py
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"""
View gaston.py
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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