📐 Symmetry-corrected RMSD in Python

Molecular Generation by Fast Assembly of SMILES Fragments

A python package for computer-aid drug design.

好的CADD教程，资源总结

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

Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/ focusing on ai, gnn, drug, Virtual Screening, Journals.

Reference implementation of the Vanishing Ranking Kernels (VRK) method

Julia bindings to Open Babel

A Julia cheminformatics library

Drug Discovery Methods | Drug Designing Pipelines

Annotates VCF files with data from public databases such as Ensembl, COSMIC, CiViC, etc.

A collection of cheminformatics datasets

Add two complex numbers.

This repo contains ML tutorials for Drug Discovery

A short notebook with a similarity based virtual screening example.