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alphafold

Open source code for AlphaFold.

annotated_deep_learning_paper_implementations

forked from labmlai / annotated_deep_learning_paper_implementations

awesome-ai-cheatsheets

AI与数据科学各类工具库速查表与参考代码

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

chembl_structure_pipeline

ChEMBL database structure pipelines

chembl_webresource_client

Official Python client for accessing ChEMBL API.

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被60多个国家的400多所大学用于教学。

drugex

An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning

esp_dnn

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

gentrl

Generative Tensorial Reinforcement Learning (GENTRL) model

lstm_chem

Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.

ml-nlp

此项目是机器学习(Machine Learning)、深度学习(Deep Learning)、NLP面试中常考到的知识点和代码实现，也是作为一个算法工程师必会的理论基础知识。

molbert

moses

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

olorenchemengine

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

openpharmacophore

First steps of an open library to work with pharmacophoric points and pharmacophores.

optuna

A hyperparameter optimization framework

pharmd

MD pharmacophores and virtual screening

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

pymod

PyMod 3 - sequence similarity searches, multiple sequence/structure alignments, and homology modeling within PyMOL.

python-100-days

Python - 100天从新手到大师

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

pytorch_tutorial

《Pytorch模型训练实用教程》中配套代码

ratemysupervisor

永久免费开源的导师评价数据、数据爬虫、无需编程基础的展示网页以及新信息补充平台

rmsd

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

rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

scikit-opt

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)

smilesdrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

structural-bioinformatics

This is a repository, originally inspired by https://github.com/pb3lab/ibm3202, for the practicals of the MBB/QB course of Structural Bioinformatics at the University of Milano