📐 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

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/

Reference implementation of the Vanishing Ranking Kernels (VRK) method

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

A short notebook with a similarity based virtual screening example.

Add two complex numbers.

solvent thermodynamics in the binding site

Python script providing summary of CADD scores conditioned on several options

Manon Réau, Bonvin Lab, CSB, UU, CNAM, GBCM, NR-DBIND, CADD, drug design, chemoinformatics, Theranalpha, TNF, Nuclear Receptors, negative data, benchmark