iwatobipen

Taka's repositories

py4chemoinformatics

Python for chemoinformatics

Language:Jupyter NotebookNOASSERTION47 30

QSAR_TOOLBOX

tools for building qsar models

Language:Jupyter NotebookBSD-3-Clause14 10

rdkit_pains

pains filter using rdktit

Language:Python11 2 2

chemo_dash

Language:CSS400

deeplearning

Language:Python400

3dfp

Language:Jupyter Notebook200

rdkit_javascript

Language:HTML2 2 1

REINVENT

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

Language:PythonMIT200

sarviz_flask

Language:CSS200

fragfp

Language:Python100

Lomap

Alchemical mutation scoring map

Language:PythonMIT100

mcts

An implementation of Monte Carlo Tree Search in python

Language:PythonBSD-2-Clause100

mmps

Language:Python100

oddt_test

Language:Jupyter Notebook100

opentargetstest

Language:Jupyter Notebook100

pcm4psikit

PCMsolver inputfile maker with psikit

Language:PythonBSD-3-Clause100

psikit_tdd

Language:PythonBSD-3-Clause100

quantum_computing

Language:Jupyter Notebook100

rdkit_evp

Language:Jupyter Notebook100

bindingdb

Process BindingDB

000

docker4chmoinfo

000

logd74

A high-quality hand-curated logD7.4 dataset of 1,130 compounds

000

mishimasyk

Language:Jupyter Notebook000

mmff_test

Language:Python000

molencoder

Molecular AutoEncoder in PyTorch

Language:PythonMIT000

ngfp_benchmark

Benchmark Tests of Neural Graph Fingerprints

Language:Jupyter NotebookMIT000

PubChemPy

A simple Python wrapper around the PubChem PUG REST API.

Language:PythonMIT000

pymolscript

Language:Python000

skensemble

Language:Jupyter Notebook000

SMARTS

SMARTS: 'regular expressions' for chemical structures

000