Utilities for analyzing and reporting results from Smina virtual screens
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Apr 24, 2019 - HTML
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3dmol
Here are 11 public repositories matching this topic...
Molecular structure visualizations with 3Dmol.js in Power BI
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Feb 8, 2026 - TypeScript
🤗 Hugging Face space for gnina-torch 🔥
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Sep 22, 2022 - Python
Graph-based Protein-Peptide Interaction Predictor. Reranking candidates using ESM-2 embeddings and Graph Neural Networks (GNN) on PROPEDIA data.
structural-biology drug-discovery 3dmol pytorch-geometric gnn bioin protein-peptide esm-2 apple-mlx propedia
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Mar 30, 2026 - Python
3dmol.js plugin for markdown-it.
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Dec 14, 2018 - JavaScript
Chemistry project created for school competition
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Nov 14, 2025 - JavaScript
Browser-native molecular trajectory viewer with force coloring, atom measurements, and Extended XYZ / VASP parsers. Extracted from simviz.io.
react typescript vasp computational-chemistry poscar mace uma ase 3dmol molecular-visualization extxyz xdatcar ml-force-field
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Apr 28, 2026 - TypeScript
Custom Claude skills by tutoringwithsruthi
education chemistry rdkit organic-chemistry 3dmol chemistry-education mhchem anthropic claude-code claude-skill
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May 4, 2026 - Python
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.
dft vasp relaxation crystal-structure materials-science materials-informatics quantum-espresso ase 3dmol structure-comparison pymatgen spglib computational-materials-science llm structure-diff
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May 20, 2026 - Python
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.
django bioinformatics cheminformatics protein-structure celery drug-discovery docking ligand virtual-screening 3dmol molecular-docking autodock-vina ensemble-docking p2rank interaction-analysis mm-gbsa batch-docking
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May 20, 2026 - Python
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