Greg Landrum greglandrum

## Multiconf Alignment Bug.ipynb

      
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                greglandrum
                / Multiconf Alignment Bug.ipynb
            
            
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              November 15, 2014 05:34
            
              
                Multiconf Alignment Bug
              
          
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## Basics.ipynb

      
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                greglandrum
                / Basics.ipynb
            
            
              Created
              November 20, 2014 05:18
            
          
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## Torsion Constraints.ipynb

      
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                greglandrum
                / Torsion Constraints.ipynb
            
            
              Last active
              August 29, 2015 14:10
            
          
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## Torsion Constraints 2.ipynb

      
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                greglandrum
                / Torsion Constraints 2.ipynb
            
            
              Created
              November 27, 2014 08:08
            
          
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## MCS.ipynb

      
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                greglandrum
                / MCS.ipynb
            
            
              Created
              November 14, 2012 05:02
            
              
                RDKit MCS Tutorial
              
          
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## bootstrap.sh
#!/usr/bin/env bash

apt-get update
apt-get install -y python-software-properties software-properties-common
apt-get install -y build-essential gcc-4.1 g++-4.1 sqlite3 openjdk-6-jdk openjdk-6-jre libpcre3 libpcre3-dev
add-apt-repository ppa:git-core/ppa
apt-get update
apt-get install -y git-core
if [ \! -e /usr/bin/cmake ]
then

## ChEMBL demo.ipynb

      
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                greglandrum
                / ChEMBL demo.ipynb
            
            
              Created
              December 17, 2012 07:25
            
          
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## scrape.height.py
import simplejson,urllib,random
idx = random.randint(1,10000000)
import sys,re,os,datetime

CHART_BASE_URL = 'http://chart.apis.google.com/chart'
ELEVATION_BASE_URL = 'http://maps.google.com/maps/api/elevation/json'
tInterval=1800
pltWidth=400
pltHeight=200

## gist:8351725
{
 "metadata": {
  "name": ""
 },
 "nbformat": 3,
 "nbformat_minor": 0,
 "worksheets": [
  {
   "cells": [
    {

## gist:8501410
//
//  Copyright (C) 2014 Greg Landrum
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
/*
  Can be built with:
	#!/usr/bin/env bash

	apt-get update
	apt-get install -y python-software-properties software-properties-common
	apt-get install -y build-essential gcc-4.1 g++-4.1 sqlite3 openjdk-6-jdk openjdk-6-jre libpcre3 libpcre3-dev
	add-apt-repository ppa:git-core/ppa
	apt-get update
	apt-get install -y git-core
	if [ \! -e /usr/bin/cmake ]
	then
	import simplejson,urllib,random
	idx = random.randint(1,10000000)
	import sys,re,os,datetime

	CHART_BASE_URL = 'http://chart.apis.google.com/chart'
	ELEVATION_BASE_URL = 'http://maps.google.com/maps/api/elevation/json'
	tInterval=1800
	pltWidth=400
	pltHeight=200
	{
	"metadata": {
	"name": ""
	},
	"nbformat": 3,
	"nbformat_minor": 0,
	"worksheets": [
	{
	"cells": [
	{
	//
	// Copyright (C) 2014 Greg Landrum
	// @@ All Rights Reserved @@
	// This file is part of the RDKit.
	// The contents are covered by the terms of the BSD license
	// which is included in the file license.txt, found at the root
	// of the RDKit source tree.
	//
	/*
	Can be built with: