📐 Symmetry-corrected RMSD in Python

Protein Graph Library

summerschool_lab2

Encoding and decoding of data using CF conventions

Cloud-Optimize your Scientific Data as Virtual Zarr stores, using xarray syntax.

Unified cloud storage API for storage services.

Zarr Enhancement Proposals

The Polaris datasets and benchmarks recipes

The simplest, highest-throughput Python interface to S3, GCS & Azure Storage, powered by Rust.

A Rust library for the Zarr storage format for multidimensional arrays and metadata

Open-source, cloud-native transactional tensor storage engine

Experiments for the method comparison paper.

A minimal Python library for Apache Arrow, connecting to the Rust arrow crate

A comprehensive library for computational molecular biology

Styling matplotlib made easy

Algorithmically create or extend categorical colour palettes

A conda-smithy repository for polaris.

PINDER: The Protein INteraction Dataset and Evaluation Resource

Protein Ligand INteraction Dataset and Evaluation Resource

Curate datasets with ease.

Disk-to-disk chunk transformation for chunked arrays.

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

scikit-learn classes for molecular vectorization using RDKit

create and update inline snapshots in your python tests

LLM training in simple, raw C/CUDA

Ray is an AI compute engine. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.

RDKit related blog posts, notebooks, and data.

N-D labeled arrays and datasets in Python