trumanw

mlflow-ngl

A sample of integrating the NGL React Component to a standalone MLflow-style dashboard.

olfactory-decoder

A library to train/predict smell of molecular compounds and potentially discover new fragrance.

alibi

Algorithms for monitoring and explaining machine learning models

amazon-sagemaker-examples

Example notebooks that show how to apply machine learning, deep learning and reinforcement learning in Amazon SageMaker

amp-demo-app

An Amplication demo app

arm64-python-image

A Python runtime environment for arm64 arch.

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

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.

chemconda

Install Conda and add ipykernel easily on Jupyter Notebook/Lab.

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

ESP_DNN

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

eventsourcing

A library for event sourcing in Python.

Graphormer

This is the official implementation for "Do Transformers Really Perform Bad for Graph Representation?".

hnbeye

An visualization web app for the interactive design of drugs on Hypothesis & Branching platform.

jupyterlab

JupyterLab computational environment.

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

nextorch

Experimental design and Bayesian optimization library in Python/PyTorch

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

ParmEd

Parameter/topology editor and molecular simulator

ProLIF

Protein-Ligand Interaction Fingerprints

psycopg2cffi

Port to cffi with some speed improvements

pyReaderWriterLock

Python 3 implementation of the Readers-writers problem

python-axon-client

Python client for the gRPC API of Axon Server.

rclone

"rsync for cloud storage" - Google Drive, Amazon Drive, S3, Dropbox, Backblaze B2, One Drive, Swift, Hubic, Cloudfiles, Google Cloud Storage, Yandex Files

ScaffoldGraph

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

supabase

The open source Firebase alternative. Follow to stay updated about our public Beta.

t2to3

A command-line interface to run the python 2to3 on a Python project.

Thespian

Python Actor concurrency library

torchmat

powerful and flexible machine learning platform for materials discovery

tutu