Camden Kirkland kirkdotcam

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Coding the science!

kirkdotcam / rdkit_custom5.py

Last active December 17, 2018 19:32

	search_failure = []
	inchi_dict = {}

	for drug in top200_names:
	res = requests.get(f"https://cactus.nci.nih.gov/chemical/structure/{drug}/stdinchi")

	if res.status_code == 404:
	search_failure.append(res)
	else:
	inchi_dict[drug] = res.text

kirkdotcam / rdkit_custom4.py

Last active December 17, 2018 19:35

	products_by_prescrip = df.groupby("Product Name").sum()["Number of Prescriptions"]
	top200 = products_by_prescrip.sort_values(0,ascending=False)[0:200]
	top200 = pd.DataFrame(top200)
	top200 = top200.reset_index()
	top200_names = top200["Product Name"].unique()

kirkdotcam / rdkit_custom3.py

Created December 17, 2018 19:24

	df['Product Name'] = df['Product Name'].replace({
	"AMOXICILLI":"AMOXICILLIN",
	"Lisinopril":"LISINOPRIL",
	"ATAVORSTAT":"ATAVORSTATIN",
	"VENTOLIN H":"ALBUTEROL",
	"FLUTICASON":"FLUTICASONE",
	"ONDANSETRO":"ONDANSETRON",
	"PROAIR HFA":"ALBUTEROL",
	"MONTELUKAS":"MONTELUKAST",
	"LEVOTHYROX":"LEVOTHYROXINE",

kirkdotcam / rdkitcustom2.py

Created December 17, 2018 19:23

	df = pd.read_csv("<PATH>/data/State_Drug_Utilization_Data_2018.csv")
	df.head()

kirkdotcam / rdkit_custom1.py

Last active December 19, 2018 14:52

	from rdkit import Chem
	from rdkit.Chem import Draw
	from rdkit.Chem.Draw import IPythonConsole
	from libs.rdkit_io import inchi_to_mol_file
	import pandas as pd
	import requests

kirkdotcam / rdkit_io5.py

Created December 8, 2018 01:44

	from rdkit import Chem
	def inchi_to_mol_file(inchi, name):
	"""Converts inchi to mol, also returns mol

	Args:
	inchi (string): inchi to convert
	name (string): name of molecule, will be used in filename

	"""

kirkdotcam / rdkit_io4.py

Created December 8, 2018 01:15

Chem.MolToSmiles(toluene)

kirkdotcam / rdkit_io3.py

Last active December 8, 2018 00:49

	samedicyclohexane = Chem.MolFromMolFile("../mols/dicyclohexane.mol")
	samedicyclohexane

kirkdotcam / rdkit_io2.py

Created December 7, 2018 22:07

	dicyclohexane = Chem.MolFromInchi('InChI=1S/C17H32/c1-2-15(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h15-17H,2-14H2,1H3')
	dicyclohexane

kirkdotcam / rdkit_io.py

Created December 7, 2018 21:54

	toluene = Chem.MolFromSmiles('CC1=CC=CC=C1')
	toluene