I would like to convert smiles string which has Cl or Br atoms convert to new one which has L as Cl and R as Br. I wrote simple code for my note. Result was.. OK. If I use vectrize function the performance will be increased.
I posted an example about cytoscape.js using molecular similarity. Cytoscape.js is cool but not good for lots of data. I tried to make network that has 1000 nodes. My PC freeze…. So I go back to cytoscape. Today I made network from mmpa data for example. If you had rdkit, make mmp is very easy.Continue reading “Cytoscape and MMP”
PANDAS is high-performance, easy-to-use data structures and data analysis tools for the Python. I love it. And Sqlalchemy is the Python SQL toolkit and Object Relational Mapper. I’m not good at SQL… ;-(, Sqlalchemy is very helpful for me. I want to make table from pandas dataframe in postgresql. I found cool method. “DataFrame.to_sql” ExampleContinue reading “sqlalchemy and PANDAS”