bdrown

# 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
###############################

bdrown

#!/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)

bdrown

#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.
"""