A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragments.
☆23Mar 25, 2026Updated 4 months ago
Alternatives and similar repositories for Interaction-Map-Explorer
Users that are interested in Interaction-Map-Explorer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A lightweight script to make vector images of molecules☆19Oct 17, 2025Updated 9 months ago
- A simple X11 molecular viewer☆25Mar 22, 2026Updated 4 months ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Jul 22, 2026Updated 2 weeks ago
- ☆17Jul 7, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆30Jul 12, 2026Updated 3 weeks ago
- DynamicGT: a dynamic-aware geometric transformer model to predict protein binding interfaces in flexible and disordered regions☆16Jun 18, 2026Updated last month
- ☆20Jul 3, 2024Updated 2 years ago
- A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.☆17Mar 24, 2026Updated 4 months ago
- ⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space☆55Updated this week
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆56Mar 23, 2026Updated 4 months ago
- ☆21Jun 2, 2026Updated 2 months ago
- Fast and generalisable conversion of xyz Cartesian coordinates to a molecular graph across the *whole* periodic table.☆19Jul 19, 2026Updated 2 weeks ago
- Quantum-mechanical molecular representations☆31Jun 19, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Ligand-Protein Interaction Mapping☆81Mar 31, 2026Updated 4 months ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 3 years ago
- Repository for Q and Q-FEP modules☆27Updated this week
- ☆79Feb 17, 2026Updated 5 months ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 5 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆101Jul 15, 2025Updated last year
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 5 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- Amber MD agent tooling and MCP servers☆15Jun 16, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 4 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated last month
- 💊 Cutting-edge automation of computational drug discovery pipelines☆37Jun 14, 2026Updated last month
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆15Jun 30, 2026Updated last month
- ☆27May 15, 2019Updated 7 years ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 3 months ago
- A molecular machine learning MCP server that enables LLMs to handle molecular data☆28Jun 29, 2026Updated last month
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Generate Simple Pharmacophore Models with RDKit☆49Mar 10, 2026Updated 4 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- ☆11Apr 8, 2024Updated 2 years ago
- Metadiffusion implemented in Boltz-2☆24Feb 23, 2026Updated 5 months ago
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 6 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- Implementation for SuperWater☆52Jun 2, 2026Updated 2 months ago