I'm working with this molecule found in the the pdb database.
https://pubchem.ncbi.nlm.nih.gov/compound/65106
When I go to use the MoltoSMILES module, I'm not getting anything in return, or it seems to inconsistent. Here is my code I use in Jupyter Notebook. Another issue I'm having is minor, but I'd like to use Spyder. I notice the figure never draws in Spyder so I switched to Jupyter. Anyways, here is the code, and I'll show differnt SMILES formats I've either found of generated:
#%% Modules
import pandas as pd
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
from rdkit.Chem import rdDepictor
from rdkit.Chem import PandasTools
IPythonConsole.ipython_useSVG=True
from rdkit.Chem import rdRGroupDecomposition
from rdkit import RDLogger
RDLogger.DisableLog('rdApp.warning')
import rdkit
print(rdkit.__version__)
#%% Create Chlorin Scaffold
scaffold=Chem.MolFromSmiles('C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5')
scaffold
I have also tried a couple of other SMILES strings I found in the pdb database, wikipedia, and that I've generated with OpenBable. Here they are:
C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5
C(N1)(/C=C2N=C(C=C\2)/C=C3N/C(C=C\3)=C\4)=CC=C1/C=C5CCC4=N/5
[nH]1/c/2=C\C3=N/C(=C\c4ccc([nH]4)/C=C\4/C=CC(=N4)/C=c\1/cc2)/C=C3
None of them return the correct drawing. I'm not sure how to fix this. Is there a preference to SMILES format that RDKit expects? I'd mention that the bonding and atoms are correct, but the final shape is the only thing that's wrong.
Here's the image of what I would expect to see:
Thank you,
Let RDKit compute 2D coordinates and use the CoordGen library.
from rdkit import Chem
from rdkit.Chem import rdDepictor
rdDepictor.SetPreferCoordGen(True)
from rdkit.Chem.Draw import IPythonConsole
smiles = 'C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5'
scaffold = Chem.MolFromSmiles(smiles)
rdDepictor.Compute2DCoords(scaffold)
To use Spyder, type scaffold in the console after you executed the code.
Related
I am trying to import numpy in Google co lab using Android but I am getting error shown in attached snap
As #Michael S. allready mentioned in the comments, Import needs to be lowercase:
import numpy as np
You must write the "I" in lowercase. Like that import numpy as np
here the exemplary code:
import pandas as pd
import matplotlib.pyplot as plt
import numpy as np
import pickle5 as pickle
#Read
output = pd.read_pickle("Energy_data.pkl")
plt.figure()
#print(output)
output.plot()
I am using Python 3.7 and that is probably the reason for the error message, because this .pkl files were created in Python 3.8 . If my colleague runs it (he created the .pkl-Files), it'll work.
I tried to use this solution (maybe I did not do it correctly) shown here, but it did not work anyway. Can someone show me how to import the pkl files using the example above in Python 3.7?
Thank you very much in advance!
I am running this code in Jupyter Lab and I get the following error. I can't figure out what the problem is. I am using Altair/Pandas on Jupyter Lab to visualise the Pleiades dataset.
import altair as alt
import altair_viewer
import pandas as pd
import numpy as np
from vega_datasets import data
alt.data_transformers.disable_max_rows()
alt.data_transformers.enable('csv')
location_data = pd.read_csv("pleiades-locations2.csv")
location_data.head()
alt.Chart(location_data).mark_point().encode(
x='reprLat:Q',
y='reprLong:Q',
color='timePeriods:N',
tooltip='featureType')
If anyone knows where the issue might be, I would greatly appreciate it.
EDIT: Apparently, the problem had to do with the way Windows reads Unicode, because I tried to run this on a Linux machine, and it worked fine.
I would like to use an IPython notebook as a way to interactively analyze some genome charts I am making with Biopython's GenomeDiagram module. While there is extensive documentation on how to use matplotlib to get graphs inline in IPython notebook, GenomeDiagram uses the ReportLab toolkit which I don't think is supported for inline graphing in IPython.
I was thinking, however, that a way around this would be to write out the plot/genome diagram to a file and then open the image inline which would have the same result with something like this:
gd_diagram.write("test.png", "PNG")
display(file="test.png")
However, I can't figure out how to do this - or know if it's possible. So does anyone know if images can be opened/displayed in IPython?
Courtesy of this post, you can do the following:
from IPython.display import Image
Image(filename='test.png')
(official docs)
If you are trying to display an Image in this way inside a loop, then you need to wrap the Image constructor in a display method.
from IPython.display import Image, display
listOfImageNames = ['/path/to/images/1.png',
'/path/to/images/2.png']
for imageName in listOfImageNames:
display(Image(filename=imageName))
Note, until now posted solutions only work for png and jpg!
If you want it even easier without importing further libraries or you want to display an animated or not animated GIF File in your Ipython Notebook. Transform the line where you want to display it to markdown and use this nice short hack!
This will import and display a .jpg image in Jupyter (tested with Python 2.7 in Anaconda environment)
from IPython.display import display
from PIL import Image
path="/path/to/image.jpg"
display(Image.open(path))
You may need to install PIL
in Anaconda this is done by typing
conda install pillow
If you want to efficiently display big number of images I recommend using IPyPlot package
import ipyplot
ipyplot.plot_images(images_array, max_images=20, img_width=150)
There are some other useful functions in that package where you can display images in interactive tabs (separate tab for each label/class) which is very helpful for all the ML classification tasks.
You could use in html code in markdown section:
example:
<img src="https://www.tensorflow.org/images/colab_logo_32px.png" />
A cleaner Python3 version that use standard numpy, matplotlib and PIL. Merging the answer for opening from URL.
import matplotlib.pyplot as plt
from PIL import Image
import numpy as np
pil_im = Image.open('image.png') #Take jpg + png
## Uncomment to open from URL
#import requests
#r = requests.get('https://www.vegvesen.no/public/webkamera/kamera?id=131206')
#pil_im = Image.open(BytesIO(r.content))
im_array = np.asarray(pil_im)
plt.imshow(im_array)
plt.show()
Courtesy of this page, I found this worked when the suggestions above didn't:
import PIL.Image
from cStringIO import StringIO
import IPython.display
import numpy as np
def showarray(a, fmt='png'):
a = np.uint8(a)
f = StringIO()
PIL.Image.fromarray(a).save(f, fmt)
IPython.display.display(IPython.display.Image(data=f.getvalue()))
from IPython.display import Image
Image(filename =r'C:\user\path')
I've seen some solutions and some wont work because of the raw directory, when adding codes like the one above, just remember to add 'r' before the directory. this should avoid this kind of error: (unicode error) 'unicodeescape' codec can't decode bytes in position 2-3: truncated \UXXXXXXXX escape
If you are looking to embed your image into ipython notebook from the local host, you can do the following:
First: find the current local path:
# show current directory
import os
cwd = os.getcwd()
cwd
The result for example would be:
'C:\\Users\\lenovo\\Tutorials'
Next, embed your image as follows:
from IPython.display import display
from PIL import Image
path="C:\\Users\\lenovo\\Tutorials\\Data_Science\\DS images\\your_image.jpeg"
display(Image.open(path))
Make sure that you choose the right image type among jpg, jpeg or png.
Another option for plotting inline from an array of images could be:
import IPython
def showimg(a):
IPython.display.display(PIL.Image.fromarray(a))
where a is an array
a.shape
(720, 1280, 3)
You can directly use this instead of importing PIL
from IPython.display import Image, display
display(Image(base_image_path))
Another opt is:
from matplotlib import pyplot as plt
from io import BytesIO
from PIL import Image
import Ipython
f = BytesIO()
plt.savefig(f, format='png')
Ipython.display.display(Ipython.display.Image(data=f.getvalue()))
f.close()
When using GenomeDiagram with Jupyter (iPython), the easiest way to display images is by converting the GenomeDiagram to a PNG image. This can be wrapped using an IPython.display.Image object to make it display in the notebook.
from Bio.Graphics import GenomeDiagram
from Bio.SeqFeature import SeqFeature, FeatureLocation
from IPython.display import display, Image
gd_diagram = GenomeDiagram.Diagram("Test diagram")
gd_track_for_features = gd_diagram.new_track(1, name="Annotated Features")
gd_feature_set = gd_track_for_features.new_set()
gd_feature_set.add_feature(SeqFeature(FeatureLocation(25, 75), strand=+1))
gd_diagram.draw(format="linear", orientation="landscape", pagesize='A4',
fragments=1, start=0, end=100)
Image(gd_diagram.write_to_string("PNG"))
[See Notebook]
This is the solution using opencv-python, but it opens new windows which is busy in waiting
import cv2 # pip install opencv-python
image = cv2.imread("foo.png")
cv2.imshow('test',image)
cv2.waitKey(duration) # in milliseconds; duration=0 means waiting forever
cv2.destroyAllWindows()
if you don't want to display image in another window, using matplotlib or whatever instead cv2.imshow()
import cv2
import matplotlib.pyplot as plt
image = cv2.imread("foo.png")
plt.imshow(cv2.cvtColor(img, cv2.COLOR_BGR2RGB))
plt.show()
I would like to use an IPython notebook as a way to interactively analyze some genome charts I am making with Biopython's GenomeDiagram module. While there is extensive documentation on how to use matplotlib to get graphs inline in IPython notebook, GenomeDiagram uses the ReportLab toolkit which I don't think is supported for inline graphing in IPython.
I was thinking, however, that a way around this would be to write out the plot/genome diagram to a file and then open the image inline which would have the same result with something like this:
gd_diagram.write("test.png", "PNG")
display(file="test.png")
However, I can't figure out how to do this - or know if it's possible. So does anyone know if images can be opened/displayed in IPython?
Courtesy of this post, you can do the following:
from IPython.display import Image
Image(filename='test.png')
(official docs)
If you are trying to display an Image in this way inside a loop, then you need to wrap the Image constructor in a display method.
from IPython.display import Image, display
listOfImageNames = ['/path/to/images/1.png',
'/path/to/images/2.png']
for imageName in listOfImageNames:
display(Image(filename=imageName))
Note, until now posted solutions only work for png and jpg!
If you want it even easier without importing further libraries or you want to display an animated or not animated GIF File in your Ipython Notebook. Transform the line where you want to display it to markdown and use this nice short hack!
This will import and display a .jpg image in Jupyter (tested with Python 2.7 in Anaconda environment)
from IPython.display import display
from PIL import Image
path="/path/to/image.jpg"
display(Image.open(path))
You may need to install PIL
in Anaconda this is done by typing
conda install pillow
If you want to efficiently display big number of images I recommend using IPyPlot package
import ipyplot
ipyplot.plot_images(images_array, max_images=20, img_width=150)
There are some other useful functions in that package where you can display images in interactive tabs (separate tab for each label/class) which is very helpful for all the ML classification tasks.
You could use in html code in markdown section:
example:
<img src="https://www.tensorflow.org/images/colab_logo_32px.png" />
A cleaner Python3 version that use standard numpy, matplotlib and PIL. Merging the answer for opening from URL.
import matplotlib.pyplot as plt
from PIL import Image
import numpy as np
pil_im = Image.open('image.png') #Take jpg + png
## Uncomment to open from URL
#import requests
#r = requests.get('https://www.vegvesen.no/public/webkamera/kamera?id=131206')
#pil_im = Image.open(BytesIO(r.content))
im_array = np.asarray(pil_im)
plt.imshow(im_array)
plt.show()
Courtesy of this page, I found this worked when the suggestions above didn't:
import PIL.Image
from cStringIO import StringIO
import IPython.display
import numpy as np
def showarray(a, fmt='png'):
a = np.uint8(a)
f = StringIO()
PIL.Image.fromarray(a).save(f, fmt)
IPython.display.display(IPython.display.Image(data=f.getvalue()))
from IPython.display import Image
Image(filename =r'C:\user\path')
I've seen some solutions and some wont work because of the raw directory, when adding codes like the one above, just remember to add 'r' before the directory. this should avoid this kind of error: (unicode error) 'unicodeescape' codec can't decode bytes in position 2-3: truncated \UXXXXXXXX escape
If you are looking to embed your image into ipython notebook from the local host, you can do the following:
First: find the current local path:
# show current directory
import os
cwd = os.getcwd()
cwd
The result for example would be:
'C:\\Users\\lenovo\\Tutorials'
Next, embed your image as follows:
from IPython.display import display
from PIL import Image
path="C:\\Users\\lenovo\\Tutorials\\Data_Science\\DS images\\your_image.jpeg"
display(Image.open(path))
Make sure that you choose the right image type among jpg, jpeg or png.
Another option for plotting inline from an array of images could be:
import IPython
def showimg(a):
IPython.display.display(PIL.Image.fromarray(a))
where a is an array
a.shape
(720, 1280, 3)
You can directly use this instead of importing PIL
from IPython.display import Image, display
display(Image(base_image_path))
Another opt is:
from matplotlib import pyplot as plt
from io import BytesIO
from PIL import Image
import Ipython
f = BytesIO()
plt.savefig(f, format='png')
Ipython.display.display(Ipython.display.Image(data=f.getvalue()))
f.close()
When using GenomeDiagram with Jupyter (iPython), the easiest way to display images is by converting the GenomeDiagram to a PNG image. This can be wrapped using an IPython.display.Image object to make it display in the notebook.
from Bio.Graphics import GenomeDiagram
from Bio.SeqFeature import SeqFeature, FeatureLocation
from IPython.display import display, Image
gd_diagram = GenomeDiagram.Diagram("Test diagram")
gd_track_for_features = gd_diagram.new_track(1, name="Annotated Features")
gd_feature_set = gd_track_for_features.new_set()
gd_feature_set.add_feature(SeqFeature(FeatureLocation(25, 75), strand=+1))
gd_diagram.draw(format="linear", orientation="landscape", pagesize='A4',
fragments=1, start=0, end=100)
Image(gd_diagram.write_to_string("PNG"))
[See Notebook]
This is the solution using opencv-python, but it opens new windows which is busy in waiting
import cv2 # pip install opencv-python
image = cv2.imread("foo.png")
cv2.imshow('test',image)
cv2.waitKey(duration) # in milliseconds; duration=0 means waiting forever
cv2.destroyAllWindows()
if you don't want to display image in another window, using matplotlib or whatever instead cv2.imshow()
import cv2
import matplotlib.pyplot as plt
image = cv2.imread("foo.png")
plt.imshow(cv2.cvtColor(img, cv2.COLOR_BGR2RGB))
plt.show()