Jeff van Santen jvansan

## RDKit Canonicalize with Hydrogens v2.ipynb

      
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                jvansan
                / RDKit Canonicalize with Hydrogens v2.ipynb
            
            
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              August 31, 2020 19:22
            
          
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## pubchem_smiles_standardization.py
import re
import time
import requests
from rdkit import Chem

"""
PubChem Smiles Standardization:
author: Jeff van Santen
date: Nov. 1, 2018

## decode-encode_mzxml.py
import numpy as np
import base64, zlib

arrStr = """
203.0530 8901
365.1051 24050
366.1083 2312
"""
dt = np.dtype('>f8')

## jvansan-avataaar.js
// See https://getavataaars.com
<Avatar
  avatarStyle='Circle'
  topType='LongHairNotTooLong'
  accessoriesType='Prescription02'
  hairColor='Blonde'
  facialHairType='BeardMedium'
  facialHairColor='Auburn'
  clotheType='GraphicShirt'
  clotheColor='Heather'

## doi_regex.py
import re


def main():
    tests = ["10.1021/cb3006787",
             "10.1021/acschembio.5b00308",
             "10.7164/antibiotics.45.1853",
             "10.1016/S0953-7562(09)80401-2"
             ]
	import re
	import time
	import requests
	from rdkit import Chem

	"""
	PubChem Smiles Standardization:
	author: Jeff van Santen
	date: Nov. 1, 2018
	import numpy as np
	import base64, zlib

	arrStr = """
	203.0530 8901
	365.1051 24050
	366.1083 2312
	"""
	dt = np.dtype('>f8')
	// See https://getavataaars.com
	<Avatar
	avatarStyle='Circle'
	topType='LongHairNotTooLong'
	accessoriesType='Prescription02'
	hairColor='Blonde'
	facialHairType='BeardMedium'
	facialHairColor='Auburn'
	clotheType='GraphicShirt'
	clotheColor='Heather'
	import re


	def main():
	tests = ["10.1021/cb3006787",
	"10.1021/acschembio.5b00308",
	"10.7164/antibiotics.45.1853",
	"10.1016/S0953-7562(09)80401-2"
	]