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# smiles_to_mol.py | |
__doc__ = """Guesses the initial geometry of a molecule based on SMILES string | |
""" | |
############################### | |
from rdkit import Chem | |
from rdkit.Chem import AllChem | |
import sys | |
############################### |
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#!/usr/bin/python | |
# zip_file_extractor.py | |
# | |
# Searches current directory for zip files that contains genbank files, then extracts and renames them. | |
# | |
# Usage: python zip_file_extractor.py | |
# | |
# 4/17/2020 - Initial script (Chloe Smith) | |
# 4/27/2020 - Implemented file renaming (Bryon Drown) |
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#Name: Project Table:Plane of Best Fit - PJH Lab | |
#Command: pythonrun calc_pbf.run | |
__doc__ = """ | |
Performs plane of best fit analysis. | |
Calculates the average distance of all atoms in each molecule to the plane that | |
fits each structure. Plane fitting is performed by single value decomposition | |
(SVD) using the Numpy package. | |
The script can also be run from the command line. | |
""" |