RdKit idioms - Revision history

Frodo: asdf

2015-10-01T04:19:13Z

asdf

← Older revision		Revision as of 04:19, 1 October 2015
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	~~here~~ we collect together bits of code that you can use in ~~rdkit~~ to get the work done.		Here we collect together bits of code that you can use in [[RDKit]] to get the work done.

2015-10-01T04:18:50Z

Frodo moved page Rdkit idioms to RdKit idioms without leaving a redirect: correct branding

← Older revision

Revision as of 04:18, 1 October 2015

2014-11-04T20:27:44Z

no comment

← Older revision		Revision as of 20:27, 4 November 2014
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	here we collect together bits of code that you can use in rdkit to get the work done.		here we collect together bits of code that you can use in rdkit to get the work done.


			from rdkit import Chem,DataStructs
			import time,random
			from collections import defaultdict
			import psycopg2
			from rdkit.Chem import Draw,PandasTools,rdMolDescriptors
			from rdkit.Chem.Draw import IPythonConsole
			from rdkit import rdBase
			from __future__ import print_function
			import requests
			from xml.etree import ElementTree
			import pandas as pd

2014-11-04T20:22:32Z

← Older revision		Revision as of 20:22, 4 November 2014
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			from rdkit.Chem import MolFromSmiles, RDKFingerprint
			from rdkit.DataStructs import TanimotoSimilarity
			m1 = MolFromSmiles('c1ccccc1')
			m2 = MolFromSmiles('c1ccccc1CCCC')
			fp1 = RDKFingerprint(m1)
			fp2 = RDKFingerprint(m2)
			print TanimotoSimilarity(fp1, fp2)

	[[Category:Idioms]]		[[Category:Idioms]]

2014-11-04T20:18:25Z

Created page with "here we collect together bits of code that you can use in rdkit to get the work done. Category:Idioms"

New page

here we collect together bits of code that you can use in rdkit to get the work done.

[[Category:Idioms]]