Skip to content
#

molecular-optimization

Here are 9 public repositories matching this topic...

Language: All
Filter by language

NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.

  • Updated Jul 9, 2025
  • Python

"This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."

  • Updated Jan 4, 2025
  • Python

Improve this page

Add a description, image, and links to the molecular-optimization topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the molecular-optimization topic, visit your repo's landing page and select "manage topics."

Learn more