sunhwan Goto Github PK

abstractsub

Abstract Submission Form

antibiotic

Reproducing results from "A Deep Learning Approach to Antibiotic Discovery"

ase_ani

ANI-1 neural net potential with python interface (ASE)

blog

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.

champs-scalar-coupling

charmm-examples

charmm_kernel

A CHARMM kernel for IPython

charmmdoc

Unofficial CHARMM Documentation based on c38b1

chemtreemap

An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The project website:

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

csa

Python implementation of conformational space annealing

database_longevity

deep-bs

deep binding site

deep_learning

Deep Learning Resources and Tutorials using Keras and Lasagne

dgbind

dockingpie

A Consensus Docking Plugin for PyMOL

fast-style-transfer

Fast Style Transfer in TensorFlow ⚡🖥🎨🖼

fastai

The fastai deep learning library

fastai-playground

fast.ai playground

fastcore

Python supercharged for the fastai library

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

ftdock

Rigid-body protein-DNA sampling

galaxy

Data intensive science for everyone.

graphene

graphene sheet generator

griddata

Python package for reading and writing various grid data formats

high_performance_python

Code for the book "High Performance Python" by Micha Gorelick and Ian Ozsvald with OReilly

jo-pubs

jo-www

personal webpage

jupyter-kroki-magic

A Jupyter Notebook %%magic for drawing diagrams using kooky.io