jeah-z

IFP-RNN

A molecule generative model used interaction fingerprint (docking pose) as constraints.

Drug-Solubility-Prediction-Mordred

Generative_Models_benchmark_gdb13

Aqueous-solubility-prediction-with-GCN

Awesome_AI_Aided_Drug_Design_Papers

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/

BDE-FGCN

NMR-GCN

A code to predict atomic NMR chemical shift based GCN and QM calculation

PyAutoFEP

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

3D-Generative-SBDD

💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

Attention_Seq2seq-Translation

BDE-FGCN-DFT

crem

CReM: chemically reasonable mutations framework

fep-benchmark-dataset

Benchmark set for relative free energy calculations.

genetic-algorithm

Genetic algorithm tutorial for Python

GRU_Prediction

hgraph2graph

Hierarchical Generation of Molecular Graphs using Structural Motifs

Icolos

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Learning-Computation-with-Chenggong

liGAN

Deep generative models of 3D grids for structure-based drug discovery

molgpt

Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

PyPLiF-IFP

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

TransVAE

A Transformer Based VAE Architecture for De Novo Molecular Design