epam / ketcher
Web-based molecule sketcher
epam / ketcher
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
cashapp / molecule
Build a StateFlow stream using Jetpack Compose
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.
steedos / steedos-platform
The AI-Native Infrastructure for Enterprise Apps. Powered by ObjectStack (ObjectQL, ObjectOS, Object UI). Turn Prompts into Enterprise Software.
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
konstruktoid / ansible-role-hardening
Ansible role to apply a security baseline. Systemd edition.
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.