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phenylazide's Projects

admetlab icon admetlab

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

aimnet icon aimnet

Atoms In Molecules Neural Network Potential

allostery_id icon allostery_id

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

alphafold_pytorch icon alphafold_pytorch

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

analogs_finder icon analogs_finder

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

awesome_bigdata_ai_drugdiscovery icon 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.

bigchem icon bigchem

Software for processing chemistry data

biovec icon biovec

A new approach for representing biological sequences

can-ai-do icon can-ai-do

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

ccarl icon ccarl

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

cchess-zero icon cchess-zero

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

cddd icon 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.

chemical_vae icon chemical_vae

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

cheminftools icon cheminftools

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

chemopy icon chemopy

Cloned from the chemopy google project

chemprop icon chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop-factor icon chemprop-factor

Matrix factorization and deep learning for molecular property prediction

chemprop-intro icon chemprop-intro

An introduction to machine learning for chemical property prediction

chemx icon 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.

corems icon corems

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

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