sevencheung2021

PointGAT

this is the source code of PointGAT

ab-gen

awesome-ai4chem

Awesome AI for chemistry papers

CADD

好的CADD教程，资源总结

char-rnn

Multi-layer Recurrent Neural Networks (LSTM, GRU, RNN) for character-level language models in Torch

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

e3_diffusion_for_molecules_generation

GEM

iBook

收藏一些电子书

litmatter

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

MFR

Molecule-RNN

A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.

molgpt

molvecgen

Molecular vectorization and batch generation

moses

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

pdb-tutorial

A simple tutorial about effectively using pdb

Point-Cloud_BIB

PubChemPy_2024

Python wrapper for the PubChem PUG REST API.

PythonEveryDay2024

smiles-gpt

Generative Pre-Training from Molecules

Uni-Mol

Uni-Mol_plus

Official Repository for the Uni-Mol Series Methods

vaemols

Variational Autoencoder for Molecules