3dmol

Utilities for analyzing and reporting results from Smina virtual screens

3D visualization of chemicals using 3DMol.js.

Molecular structure visualizations with 3Dmol.js in Power BI

Local CADD docking platform with 3D box manipulation, automated pocket prediction, AutoDock Vina docking, and interactive result visualization.

An Antigravity 2.0 IDE experiment: visualizing heat effects on human proteins. Educational, not clinical.

🤗 Hugging Face space for gnina-torch 🔥

A self-contained, self-editing molecular viewer that saves structures, annotations, and state in one portable HTML file.

Run disposable, isolated Docker containers for IT operations, security testing, and proof-of-concept development on your host machine.

Graph-based Protein-Peptide Interaction Predictor. Reranking candidates using ESM-2 embeddings and Graph Neural Networks (GNN) on PROPEDIA data.

An AI-powered protein engineering suite using Google ADK and Gemini 2.5. Orchestrates specialized multi-agent workflows to query AlphaFold DB, calculate structural mutation dynamics, and render modified 3D proteins in real time.

Chemistry project created for school competition

Paste a SMILES string, see the molecule: instant 2D structure, spinnable 3D model, and molecular formula and weight, all in your browser.

All-in-one web platform for protein pocket prediction, ligand docking, ADMET profiling, and MM-GBSA rescoring — powered by P2Rank, AutoDock Vina, RDKit, and OpenMM.

Browser-native molecular trajectory viewer with force coloring, atom measurements, and Extended XYZ / VASP parsers. Extracted from simviz.io.

3dmol.js plugin for markdown-it.

A crystal-structure visualization window for DeepSeek Harness: 3D structure + Q-peak viewer and parameter panel, opened as a dsh-better-sidebar tab.

Independent open-source WebGL trajectory viewer for the GPUMD ecosystem

Custom Claude skills by tutoringwithsruthi

Diff two crystal structures, surface every change (displacement, bonds, coordination, cell, symmetry), and read an LLM narrative explaining whether the DFT relaxation looks reasonable. CIF / POSCAR / extxyz.