12 projects
neoralab-openff
Umbrella monorepo for the Neoralab OpenFF stack
neoralab-openff-utilities
A collection of miscellaneous utility functions used throughout the OpenFF stack
neoralab-openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
neoralab-openff-forcefields
OpenFF Force Fields
neoralab-openff-units
A collection of miscellaneous utility functions used throughout the OpenFF stack
neoralab-openff-toolkit
OpenFF toolkit distribution maintained by Neoralab
neoralab-sascorer
Synthetic accessibility scoring from RDKit Contrib SA_Score
pdbfixer-neoralab
Fixes problems in PDB files
mol-eval
A tool for the evaluation of molecules smiles
bio-dataset-manager
A small package to manage biological data.
zilla-package
A simple package
better-moles-patent-finder
A tool designed to enhance patent discovery by leveraging MongoDB for efficient storage, querying, and analysis of patent data. This repository includes features to streamline patent searches, improve retrieval accuracy, and support advanced filtering and indexing capabilities.
