3dmol

Moluxis is a powerful Android application built with Expo that allows students, chemists, and enthusiasts to explore the molecular world. Powered by the PubChem database.

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

🔬 FixAtoms Studio — 本地离线原子结构固定工具。基于 PySide6 (Qt 6) + ASE + 3Dmol.js，支持 CIF / POSCAR / XSD 读取，可视化固定原子并导出 VASP Selective dynamics POSCAR；内置 118 元素周期表、六个晶胞标准视图、正交/透视投影与深度雾化。

The surfactants and conditioning actives of the Stepan personal care seminar (Azelis, October 2026) as structures, physical chemistry and molecular dynamics: a cheminformatics dry lab with RDKit, OpenMM and marimo notebooks.

IDPP Studio — Windows 可视化 NEB 初猜路径生成器（pymatgen IDPP + 3Dmol.js + pywebview）

VASP Bader 电荷可视化工作台：ACF.dat + POSCAR → 交互式 3D 结构 · 旋转 GIF · 独立 HTML 报告 | Interactive Bader charge viewer & GIF/HTML report generator (PySide6 + 3Dmol.js)

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.

VASP CONTCAR 旋转 GIF 工作台：PySide6 + 3Dmol.js，交互式 3D 预览 / 周期表元素配色 / 正交投影旋转，一键导出旋转 GIF 动图。

Agent skill & CLI for 3D biomolecular structure visualization: inspect inter-chain contacts/clashes, render publication-grade 3D pocket close-ups (.png), and build standalone 3Dmol.js interactive canvases (.html) from PDB/mmCIF files.

🤗 Hugging Face space for gnina-torch 🔥

CECyT 3 Lab · Estanislao Ramírez Ruiz — IPN | Laboratorio Virtual interactivo de Física, Química e Inglés con pedagogía de falla productiva

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

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.

读取 VASP 差分电荷密度 (CHGDIFF.vasp) 的桌面查看器：VESTA 风格纯黄/纯青正负等值面，正交投影 + 六视角 + 彩条 + PNG 导出，可打包免安装 exe。

将 POSCAR 按 Selective dynamics 的 T/F 标记拆分为差分电荷所需的 A / AB / B 三个片段，提供 T/F 可视化编辑与 3D 片段预览，含 Windows x64 便携版（Python + PySide6 + 3Dmol.js）。

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

iOS 风格的本地分子构建器：支持仅图片生成、DeepSeek 识图生成 SMILES、Ketcher 编辑、CHGNet 弛豫、3D 预览与 VASP/CIF 导出。