📐 Symmetry-corrected RMSD in Python
Molecular Generation by Fast Assembly of SMILES Fragments
A python package for computer-aid drug design.
Computer Aided Drug Design / Komputerowe Wsparcie Projektowania Leków
A Julia library for interactive molecular data visualization and exploration
The one model for genesis of peptide ligands
https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/ focusing on ai, gnn, drug, Virtual Screening, Journals.
A Julia cheminformatics library
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
Open-source QM/MD toolkits for Computer-Aided Drug Design (CADD): interaction fingerprint analysis, trajectory mining, and molecular visualization.
Reference implementation of the Vanishing Ranking Kernels (VRK) method
Julia bindings to Open Babel
Drug Discovery Methods | Drug Designing Pipelines
A collection of cheminformatics datasets
A Julia library for molecular docking
Add two complex numbers.
An automated computational drug discovery framework for ligand preparation, molecular docking, virtual screening, and reproducible structure-based analysis.
To associate your repository with the cadd topic, visit your repo's landing page and select "manage topics."