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Update README.md
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VHchavez authored Feb 21, 2020
1 parent 94eb185 commit df8cd7e
Showing 1 changed file with 7 additions and 12 deletions.
19 changes: 7 additions & 12 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -50,9 +50,8 @@ Cube files
```
import moly
caffeine = moly.molecule_factory("xyz", file='/caffeine.xyz')
fig = moly.Figure()
fig.add_molecule(caffeine)
fig.add_molecule("xyz", file='/caffeine.xyz')
fig.show()
```
Expand All @@ -64,9 +63,8 @@ Cube files
* ### Basic Cube file
*Geometry and volumentric information can extracted from cube files.*
```
formal = moly.molecule_factory("Cube", file='orbitals.cube')
fig = moly.Figure()
fig.add_molecule(formal)
fig.add_molecule("Cube", file='orbitals.cube')
fig.add_blob(iso=0.05)
fig.show()
```
Expand All @@ -87,14 +85,11 @@ ds = client.get_collection("ReactionDataset", "S22")
dimers = ds.get_molecules()
ammonia_dimer = dimers.loc['Ammonia Dimer', 'molecule'][0]

#Molecules
ammonia_dimer = moly.molecule_factory("QC", molecule=ammonia_dimer)
bucky = moly.molecule_factory("xyz", file='bucky.xyz')

#Figure, resolution and surface material can be changed
fig = moly.Figure(resolution=(800,800), surface="shiny")
fig.add_molecule(ammonia_dimer)
fig.add_molecule(bucky)
#Different surfaces are available.
#Resolution can be increased if saving figure is desired.
fig = moly.Figure(figsize=(800,800), surface="shiny")
fig.add_molecule("QC", molecule=ammonia_dimer)
fig.add_molecule("xyz", file='bucky.xyz')
fig.show()
```
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