GitHub topics: molecular-optimization
AspirinCode/QRCI
A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity
Language: Jupyter Notebook - Size: 12.1 MB - Last synced at: 16 days ago - Pushed at: 3 months ago - Stars: 7 - Forks: 2
Elliot-Chan-120/NOCTURNAL
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.
Language: Python - Size: 26.5 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 3 - Forks: 0
zjunlp/MolGen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
Language: Python - Size: 16.4 MB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 162 - Forks: 14
MolecularAI/deep-molecular-optimization 📦
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
Language: Python - Size: 74.7 MB - Last synced at: 4 months ago - Pushed at: over 2 years ago - Stars: 148 - Forks: 38
terra-quantum-public/tqchem
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
Language: Python - Size: 16.3 MB - Last synced at: about 1 month ago - Pushed at: 5 months ago - Stars: 8 - Forks: 0
AB-physics/Energy-Optimization-of-Molecular-Structures
"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."
Language: Python - Size: 992 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0
viktor-platform/sample-molecule-visualization
This sample app shows off some basic chemical operations that are possible in VIKTOR
Language: Python - Size: 7.24 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0
Jonas-Verhellen/Argenomic
Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
Language: Python - Size: 23.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 16 - Forks: 7
kanojikajino/ml4chem
「機械学習による分子最適化」のサポートページ
Language: Python - Size: 22.5 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 1
