Posts

• Packing circles in 2D surface

  Generating Reaction Library Compounds

  Jan 20, 2022

• Generating Reaction Library Compounds

  Generating Reaction Library Compounds

  Dec 22, 2021

• Run Molecular Dynamics Simulation on Container and AWS Batch

  Run MD simulation on a dockerized container and AWS Batch as a simple scheduler

  Apr 27, 2021

• Run Molecular Dynamics Simulation on AWS Cluster

  Setup AWS cluster using parallel-cluster package and run MD simulation on the AWS cluster

  Apr 17, 2021

• Random Matrix Theory in Molecular Classification

  Review Random Matrix Theory

  Mar 10, 2021

• Learning Molecular Representation using Graph Neural Network - Training Molecular Graph

  Taking a look at how graph neural network operate for molecular representations

  Mar 7, 2021

• Piperazine Ring Conformation using RDKit

  Examine ring conformation of piperazine built by RDKit ETKDG algorithm

  Feb 24, 2021

• Learning Molecular Representation using Graph Neural Network - Molecular Graph

  Taking a look at how graph neural network operate for molecular representations

  Feb 20, 2021

• Ligand SASA in Protein Pocket

  An example of computing Ligand SASA (solvent-accessible surface area) in protein pocket using RDKit

  Feb 4, 2021

• Build 3D coordinates of congeneric series

  An example of building 3D coordinates of congeneric series using RDKit

  Jan 29, 2021