Ricardo Avila ravila4
ravila4
/ vec_analysis.ipynb
Created
April 22, 2018 13:55
Multi dimensional scaling of prot2vec embedding features on a collection of receptors
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ravila4
/ linear_regression.ipynb
Created
April 29, 2018 16:29
Linear regression example with sklearn and statsmodels
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ravila4
/ Pharos_MySQL_connect.ipynb
Last active
May 11, 2022 23:49
Connecting to the Pharos MySQL database with Python
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ravila4
/ parse_drugbank_xml.py
Created
March 8, 2019 04:03
Python script for parsing an xml database dump from DrugBank for extracting Log P values
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| import xmltodict | |
| import pandas as pd | |
| with open("full_database.xml") as db: | |
| doc = xmltodict.parse(db.read()) | |
| values = [] | |
| for item in doc['drugbank']['drug']: | |
| logp = None | |
| try: |
ravila4
/ utility.py
Created
March 8, 2019 04:05
Utility script for generating TPATF and TPAPF fingerprints from SMILES strings
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| # Utility script for feature generation | |
| # Md Mahmudulla Hassan | |
| # The University of Texas at El Paso | |
| # Last Modified: 12/19/2018 | |
| import os | |
| from rdkit import Chem | |
| from rdkit.Chem import AllChem | |
| import tempfile | |
| import shutil |