iwatobipen

Taka's repositories

playground

Language:Jupyter Notebook36 6 2

chem_streamlit

Language:PythonMIT24 2 1

openmm_runner

Language:Jupyter NotebookCC-BY-4.05 20

typer_rdkit

Language:PythonMIT5 10

is_life_worth_living-

Language:Jupyter NotebookApache-2.04 20

rdkit_cpp

Language:C++MIT4 20

rust_rdkit

Language:RustMIT4 20

electron_app_rdkit

Language:JavaScriptMIT3 2 1

Lilly-Medchem-Rules

Implementation of Lilly Medchem Rules - J Med Chem 2012

Language:C++NOASSERTION200

chem_viz

Language:PythonMIT1 1 1

chembl_targetprediction

Language:PythonMIT1 10

DiffDock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Language:PythonMIT100

docstream_demo

Language:Jupyter Notebook1 20

hitl_chem

Language:PythonMIT1 10

iwatobipen

1 10

knimenode_chembl_structure_pipeline

Language:Python1 10

molplotly4flask

awesome package molplotly for flask

Language:PythonMIT1 20

postresql-rdkit-build

memo for building cartridge

Language:ShellMIT100

rdkit-sys

Rust crate for linking against the RDKit C++ API

Language:C++MIT1 10

rdkit_jsme_template

Language:HTMLMIT1 20

rdsss

Language:PythonMIT1 20

awesome-readme

A curated list of awesome READMEs

010

chembl_multitask_model

Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS

Language:Python000

fragit-main

FragIt main repository

Language:PythonNOASSERTION020

github-slideshow

A robot powered training repository :robot:

Language:HTMLMIT02 2

GNNImplicitSolvent

Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

MIT-0000

lwreg_app

Language:CSSMIT010

openfe_container

Language:DockerfileMIT000

rdkitugm2023_hackathon

code for RDKitUGM Hackathon

Language:PythonGPL-3.0010

RoseTTAFold-All-Atom

Language:PythonNOASSERTION000