Convert dataframe to json.

I often use PANDAS for data analysis. PANDAS can handle data set as DataFrame like R language. It’s quite useful ;-). Today, I think about new web app. And I want to use MongoDB for data strage. MongoDB is No SQL database, and data format looks like Json. So, I want to convert Pandas DataFrameContinue reading “Convert dataframe to json.”


Visualise dataset using seaborn.

I often use scatter plot to analyse relationship of 2 valuables. There are a lots of tools for visualise dataset. Now, I challenged to use seaborn. Seaborn is python library based on matplotlib. And easy to make cool visualisation. Following snippet, I read sample data from rdkit install folder and plot MolWt vs LogP usingContinue reading “Visualise dataset using seaborn.”

Passport for compound.

I was interested in the title. “Compound Passport Service” AZ made passport for compound to manage compound rights tracking. The system can manage status of compounds, like ownership, permission and structure shared. I really impressed with the concept and system because I think that management of compound(and right) logistics is key factor in DrugContinue reading “Passport for compound.”

Render molecule as SVG via Flask.

I posted topics about rdkitjs before. The library can render molecule as SVG format. It was very useful for me. But, sometime I write webapp using python. So I want to draw molecule from python. There are a lots of web framework in python and my favorite is “Flask”. ;-) So, I tested render moleculeContinue reading “Render molecule as SVG via Flask.”

Draw molecule in RDKit

I really enjoyed OETK training. Thanks a lot y_sama and organiser of the training. And I told about rdkit with the TK specialist in break time. TK specialist asked me that can RDKit draw molecule with highlight substructure. I answered to him ‘yes… maybe…but I can’t show you example now…’. Now I searched Web andContinue reading “Draw molecule in RDKit”

How to visualize QSAR model.

I often discuss with other chemist(s) about QSAR. And sometime they told me …”QSAR is useful tool for drug discovery, but I don’t understand it. Because QSAR model (i.e. ML) is hard to understand why the compound is good ?” Hmm, I agree his opinion. SVM, NB, RF etc are very useful but these modelsContinue reading “How to visualize QSAR model.”