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100days

100 days of algorithms

aaas

aws.s3

Amazon Simple Storage Service (S3) API Client

bankaccountspio

chembldocker

The ChEMBL database of molecules in a Docker environment

chemical_vae

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

chemicalsmilesspace

cookiecutter-data-science

A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.

datasciencecoursera

datascience Repo for the "Data Science Toolbox" course assessment.

datasharing

The Leek group guide to data sharing

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.

drsapy

energyconsumptionforecastingml_gh

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).

graph_convolutional_lstm

Traffic Graph Convolutional Recurrent Neural Network

hacker-blog

Hacker-Blog is a minimalistic, responsive jekyll theme built for hackers. https://ashishchaudhary.in/hacker-blog

linearprogramming

Code for the Modeling and Solving Linear Programming with R book

ml_for_hackers

Code accompanying the book "Machine Learning for Hackers"

mlflow_minio

modernoptimizationwithr

Adventures with optimization in R

moltransformer

moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

mp2f12

The MP2-F12(3*C) code

onco-aae

openforcefield

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

optimizers

examples of lp optimization in python

organic

Code repo for optimizing distributions of molecules.

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

ppqm

Enable cheminformatics and quantum chemistry

prassgetcleandata

programming assignment - getting and cleaning data (20141026)