Simple, hackable, streamlined Strava client. Useful for developing and debugging purposes

Lightweight fast function pipeline (DAG) creation in pure Python for scientific workflows 🕸️🧪

Repository containing sample code for running FastAPI and SQLAlchemy 2.0 together with pytest

Label Studio is a multi-type data labeling and annotation tool with standardized output format

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

Some useful tips for faiss

Transparent and Efficient Financial Analysis

A simple component to display annotated text in Streamlit apps.

⏰ Modern datetime library for Python

overview of datasets for ML in chemistry

Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions"

Demonstration of using Baysian bandits method to price items and choose which to sell in a paired-down Moonlighter shop simulation

Full stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.

Explainer for black box models that predict molecule properties

Draw molecules with plotly!

A web based tool for chemistry drawings with fabric.js

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

Neural Network for Automatic Identification of Chemical Moieties

pypyr task-runner cli & api for automation pipelines. Automate anything by combining commands, different scripts in different languages & applications into one pipeline process.

CLI task management & automation tool

Simple DAG-based job scheduler in Python

Visualize atom and non-atom attributions and SMILES strings

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses

Python para Geólogos

Intuitive, easy CLIs based on python type hints.

Python Fire is a library for automatically generating command line interfaces (CLIs) from absolutely any Python object.

Python optimization SDK

ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data

A brain for self-driving laboratories