The steps outlined in this article outlines the steps required to setup PostgreSQL 9.5 on Ubuntu 16.04. The last two steps outline the required Java Spring configuration required to use JPA Hibernate to the PostgreSQL installed. This article is based on the work of DigitalOcean (How To Install and Use PostgreSQL on Ubuntu 16.04). 1. … Continue reading 13 (1-liner) Steps to Setting up PostgreSQL and connecting with JPA Hibernate
Highlight a set of rows in Excel based on date range
Hi, in this blog we take a look how we can highlight a set of rows in Microsoft Excel that fall between two dates. This is inspired from Rodel Balasabas comment in my other post about highlighting a row in Excel. Thanks! The final product looks as: Adding multiple conditions to Excel’s conditional … Continue reading Highlight a set of rows in Excel based on date range
Mapping molecule similarity using rdkit
One cool feature in rdkit is the ability to visually highlight the similarity between two given molecules. In another post (Tanimoto Molecular Similarity Experiment) we saw how to find similar molecules using Tanimoto and Morgan Fingerprints. At the end of the experiment we created an image file with the top 20 similar molecules to D-Aspartate … Continue reading Mapping molecule similarity using rdkit
Painting molecules using rdkit and iPython Notebook
A common requirement when working with molecules is to display their molecular structure as an image. To do this in iPython Notebook requires some simple steps. Below is a way how you can do it. Enjoy! %matplotlib inline %pylab inline from IPython.display import Image from rdkit.Chem import AllChem as Chem from rdkit.Chem.Draw import IPythonConsole Example: … Continue reading Painting molecules using rdkit and iPython Notebook
Introduction to Virtual Screening
Note: The following is a summary about virtual screening from Leach and Gillet [2007], chapter 8. Virtual screening is the computational analogue of biological screening. Its aim is to filter a set of molecules by scoring and ranking these structures using computational procedures to help researchers take decisions on the tasks being carried out, … Continue reading Introduction to Virtual Screening