Back to usnistgov/jarvis
Projects sharing features with Jarvis
11 open-source projects similar to usnistgov/jarvis, ranked by shared indexed features. Tags may describe platforms or build tools rather than the same primary purpose. Check each project’s use case, license, and deployment requirements before treating it as a replacement.
- datamol-io/molfeat
datamol-io/molfeat
molfeat - the hub for all your molecular featurizers Docs | Homepage
Python - deepchem/deepchem
deepchem/deepchem
6,545View on GitHubDeepChem is an open-source Python framework for applying deep learning to molecular, chemical, and biological data, serving as a comprehensive toolkit for drug discovery and materials science. At its core, it provides a featurizer-pipeline abstraction that converts raw molecular data into numerical representations, including graph-based molecular structures, SMILES tokenization vocabularies, and disk-sharded dataset persistence for handling large-scale data that exceeds RAM capacity. The framework distinguishes itself through integrated molecular docking workflows that automate pocket detecti
Pythonbiologydeep-learningdrug-discovery - divelab/airs
divelab/AIRS
license-image:https://img.shields.io/badge/license-GPL3.0-green.svg license-url:https://github.com/divelab/AIRS/blob/main/LICENSE contributing-image:https://img.shields.io/badge/contributions-welcome-brightgreen.svg?style=flat
Jupyter Notebook - libatoms/quip
libAtoms/QUIP
The QUIP package is a collection of software tools to carry out molecular dynamics simulations. It implements a variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also…
Fortran
