phenylazide Goto Github PK

2048_pypy_gc_reached_8192

3d-mil-qsar

Python source code for 3D/MI/QSAR models

admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

aimnet

Atoms In Molecules Neural Network Potential

allostery_id

Identify novel allosteric binding sites on a query protein, utilizing additional proteins with similar sequence and structure.

alphafold_pytorch

An implementation of the DeepMind's AlphaFold based on PyTorch for research

analogs_finder

Retrieve analogs given a query molecule (sdf) and a database (sdf)

astrazeneca_adme_casestudy

Case study analysis of publicly available AstraZeneca data sets CHEMBL3301363 and CHEMBL3301365

attentivefp

awesome_bigdata_ai_drugdiscovery

A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks. It may be biased towards my lab interest.

beautiful-visualization-with-r

《R语言数据可视化之美》配套代码

bigchem

Software for processing chemistry data

biovec

A new approach for representing biological sequences

can-ai-do

Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets

ccarl

A repository for the Carbohydrate Classification Accounting for Restricted Linkages (CCARL) tool.

cchess-zero

AlphaZero implemented Chinese chess. AlphaGo Zero / AlphaZero实践项目，实现**象棋。

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

chembl_beaker

RDKit and OSRA in the Bottle on Tornado

chemical_vae

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

cheminftools

A collection of small scripts and utilities that would otherwise float around in other repositories

chemopy

Cloned from the chemopy google project

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop-factor

Matrix factorization and deep learning for molecular property prediction

chemprop-intro

An introduction to machine learning for chemical property prediction

chemx

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 molecules.

chinese_medical_nlp

中文医疗NLP领域 数据集，论文 ，知识图谱，语料，工具包

cnc_remastered_collection

constrained-graph-variational-autoencoder

Sample code for Constrained Graph Variational Autoencoders

corems

CoreMS is a comprehensive mass spectrometry framework for software development and data analysis of small molecules