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@lewisacidic
lewisacidic / rdkit_smiles_parsing
Last active August 29, 2015 13:56
{
"worksheets": [
{
"cells": [
{
"metadata": {},
"cell_type": "markdown",
"source": "#Smiles file parsing in RDKit"
},
{
@lewisacidic
lewisacidic / Presentation.ipynb
Created March 4, 2014 12:37
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@lewisacidic
lewisacidic / RDkit_Introduction
Created March 6, 2014 17:21
{
"worksheets": [
{
"cells": [
{
"metadata": {},
"cell_type": "markdown",
"source": "### Software Workshop Cambridge Nov. 2013\n# Introduction to RDkit, Scikit and pandas\n\nAuthor: **Isidro Cortés Ciriano** (isidrolauscher@gmail.com) \n\nReformatted by: **Rich Lewis** (rl403@cam.ac.uk)\n\nAcknowledgements: Greg Landrum and the RDkit mailing list\n\nSee also rdkit.org and http://www.rdkit.org/docs/GettingStartedInPython.html for further information"
},
{
@lewisacidic
lewisacidic / conda_build_boost
Created May 12, 2014 01:18
Failed attempt at building boost using conda recipe on OS X.
This file has been truncated, but you can view the full file.
$ conda build boost
BUILD START: boost-1.55.0-0
Source cache directory is: /Users/RichLewis/anaconda/conda-bld/src_cache
Found source in cache: boost_1_55_0.tar.bz2
source tree in: /Users/RichLewis/anaconda/conda-bld/work/boost_1_55_0
+ export 'CFLAGS=-m64 -pipe -O2 -march=x86-64 -fPIC -shared'
+ CFLAGS='-m64 -pipe -O2 -march=x86-64 -fPIC -shared'
+ export 'CXXFLAGS=-m64 -pipe -O2 -march=x86-64 -fPIC -shared'
+ CXXFLAGS='-m64 -pipe -O2 -march=x86-64 -fPIC -shared'
+ mkdir -vp /Users/RichLewis/anaconda/envs/_build/bin
@lewisacidic
lewisacidic / boost_OSX_Mavericks_wo_patch
Created May 20, 2014 12:55
Building boost on OS X Mavericks without patches - failure.
Fetching package metadata: ....
Solving package specifications: .
The following packages will be linked:
package | build
---------------------------|-----------------
bzip2-1.0.6 | 0 hard-link
openssl-1.0.1g | 0 hard-link
python-2.7.6 | 1 hard-link
readline-6.2 | 2 hard-link
@lewisacidic
lewisacidic / index.html
Last active August 29, 2015 14:06
<!doctype html>
<meta charset="utf-8">
<script src="http://www.d3plus.org/js/d3.js"></script>
<script src="http://www.d3plus.org/js/d3plus.js"></script>
<!-- create container element for visualization -->
<div id="viz"></div>
<script>
@lewisacidic
lewisacidic / index.html
Last active August 29, 2015 14:06
<!doctype html>
<meta charset="utf-8">
<script src="http://www.d3plus.org/js/d3.js"></script>
<script src="http://www.d3plus.org/js/d3plus.js"></script>
<style>
a#google {
background-color: #cc0000;
@lewisacidic
lewisacidic / index.html
Last active August 29, 2015 14:06
<!doctype html>
<meta charset="utf-8">
<script src="http://www.d3plus.org/js/d3.js"></script>
<script src="http://www.d3plus.org/js/d3plus.js"></script>
<style>
a#google {
background-color: #cc0000;
@lewisacidic
lewisacidic / index.html
Created September 11, 2014 01:33
<!doctype html>
<meta charset="utf-8">
<script src="http://www.d3plus.org/js/d3.js"></script>
<script src="http://www.d3plus.org/js/d3plus.js"></script>
<style>
a#google {
background-color: #cc0000;
@lewisacidic
lewisacidic / pandas-printing.ipynb
Last active August 29, 2015 14:22
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