ansible / molecule

An ansible-native testing framework for collections, playbooks, and roles with configurable workflows for testing any system or service

chemprop / chemprop

Message Passing Neural Networks for Molecule Property Prediction

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

MolecularAI / REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

BioPandas / biopandas

Working with molecular structures in pandas DataFrames

charnley / rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

K-Dense-AI / drug-discovery-agent-skills

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.

xz1915 / flavor-structure-analyzer

Evidence-aware flavor state modeling, molecule matching, and interaction network skill for Codex.

microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.