autodataming

RDKitBook_zhCN

RDKit中文教程

QM

some tools and templates for QM calculations

deepchembook

deepchem实践教程

obabelpdb2mol2

pdb2mol2APP借助openbabel把pdb文件转换成mol2文件的网络服务。

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

alipay

Python Alipay SDK with SHA1/SHA256 support

ASKCOS

celeryDemo

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dgl-lifesci

Graph neural networks for chemistry and biology

django-registration

An extensible user-registration app for Django.

Generate-novel-molecules-with-LSTM

Novel molecules generation with LSTM

generative-models-for-molecules

Overview of published generative models that produce molecules

hexo-theme-indigo

一个Material Design风格的Hexo主题。 https://imys.net/ 　　 备用:

jabba

(cross-platform) Java Version Manager

jamdocs

JamDocs is a web interface for Sphinx documentation generator built with Jam.py

onedrive

#1 Free OneDrive Client for Linux

OpenNMT-py

Open Source Neural Machine Translation in PyTorch

payjs_faka

这个是基于payjs的发卡平台。

rdkit

The official sources for the RDKit library

rdkit_summary

rdkit总结与实践

reactivity_predictions_substitution

Platforms to predict reactivity for substitution reactions.

sample_ternary_dihedral

Sampling dihedral for non-crash E2/POI-contacting conformation in E3 ternary complex

sciencenetBlog

科学网博客搬家

SECSE

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

SSTMap

Solvation Structure and Thermodynamic Mapping

VFTools

VFVS

VirtualFlow for Virtual Screening