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Volumes from Cube Files
git clone https://github.com/VHchavez/moly.git cd moly pip install .
pip install moly
Define a figure and add molecules to it.
import moly fig = moly.Figure() molecule = moly.Molecule.from_file("caffeine.xyz") fig.add_molecule("caffeine", molecule) fig.show()
Geometries can be brought from different sources and be thrown in the same figure
#Molecules from QCArchive import qcportal as ptl client = ptl.FractalClient() #Get molecule from QCArchive ds = client.get_collection("ReactionDataset", "S22") dimers = ds.get_molecules() ammonia_dimer = dimers.loc['Ammonia Dimer', 'molecule'] #Different surfaces are available. #Resolution can be increased if saving figure is desired. fig = moly.Figure(figsize=(800,800), surface="shiny") fig.add_molecule("dimer", ammonia_dimer) fig.add_molecule("bucky ball", moly.Molecue.from_file("bucky.xyz")) fig.show()
Copyright (c) 2020, VH Chavez
Project based on the
Computational Molecular Science Python Cookiecutter version 1.1.
Victor H. Chavez was supported by a fellowship from The Molecular Sciences Software Institute under NSF grant OAC-1547580.
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