PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home

a tool for protein-ligand binding affinity prediction

翻墙-科学上网

Implementation of Lilly Medchem Rules - J Med Chem 2012

中文 CSL 样式 - Zotero 中文社区

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Interactive data analysis and visualisation with chemical intelligence

ChEMBL database structure pipelines

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

Code to perform scaffold hopping and virtual screening using WHALES descriptors.

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

rdkit总结与实践

Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic mole…

All the handy little scripts for cheminformatics related projects

My Machine Learning Web Service

Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score

A collection of cheminformatics scripts that use rdkit

The official sources for the RDKit library

A script using RDKit to reproduce the BBB score reported by Gupta.