A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.
☆19Mar 24, 2026Updated 7 months ago
Alternatives and similar repositories for DFT-ChemDescriptors
Users that are interested in DFT-ChemDescriptors are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 3 months ago
- Tutorial Files☆14Sep 13, 2025Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Oct 15, 2026Updated 2 weeks ago
- A simple molecular dynamics code for a Lennard-Jones system written in Python☆24Mar 19, 2026Updated 7 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆17Oct 18, 2023Updated 3 years ago
- Fork of DiffDock designed for fine tuning.☆13Oct 26, 2025Updated last year
- Software for automated molecular dynamics simulation☆30Mar 5, 2026Updated 7 months ago
- A Python tool for automated identification and topological analysis (QTAIM) of Critical Points at the interface between molecular fragmen…☆25Mar 25, 2026Updated 7 months ago
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Updated this week
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- ☆18Sep 16, 2024Updated 2 years ago
- AI-powered MD trajectory analysis IDE with cpptraj, RAG, and 3D viewer☆13Mar 15, 2026Updated 7 months ago
- Open Source Deep Docking protocol (optimized)☆12Mar 19, 2026Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Residue Interaction Network ResidUe Selector☆16Jul 21, 2026Updated 3 months ago
- ☆24Jul 25, 2024Updated 2 years ago
- Quantum-mechanical molecular representations☆32Oct 14, 2026Updated 2 weeks ago
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Oct 22, 2026Updated last week
- ☆13Jun 7, 2025Updated last year
- Constava analyzes conformational ensembles calculating conformational state propensities and conformational state variability.☆11Mar 16, 2026Updated 7 months ago
- Python script to visualize helical wheels based on input sequence.☆11Mar 27, 2019Updated 7 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Adaptive string method implementation in AmberTools23 and Amber22☆16Jan 7, 2025Updated last year
- ORCA Python Interface☆195Updated this week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆34Oct 30, 2022Updated 4 years ago
- Software for automated molecular dynamics exploration☆140Updated this week
- ☆12Oct 9, 2024Updated 2 years ago
- ☆19Dec 31, 2024Updated last year
- A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.☆12Sep 6, 2026Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials☆25Oct 14, 2026Updated 2 weeks ago
- FeNNol Pretrained Models Collection☆22Dec 17, 2025Updated 10 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 7 months ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- ☆10Feb 10, 2022Updated 4 years ago
- Repository of computational biochemistry protocols for the Amber package☆12Oct 4, 2024Updated 2 years ago
- 👑 A lightweight molecular dynamics pipeline for running protein simulations on portable hardware☆71Mar 23, 2026Updated 7 months ago