dkoes / MD2NMR
NMR Chemical Shifts from Molecular Dynamics Simulation
☆12Updated 3 years ago
Alternatives and similar repositories for MD2NMR:
Users that are interested in MD2NMR are comparing it to the libraries listed below
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- An aromaticity analyzer.☆11Updated 4 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆12Updated 4 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Automated Transition States Builder☆11Updated last year
- ☆17Updated 6 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- Mindless molecule generator in a Python package.☆24Updated last month
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 8 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆15Updated 2 weeks ago
- Hückel model + JAX☆12Updated 2 years ago
- ☆11Updated last year
- Store your chemical data in a single file!☆12Updated this week
- Package for consistent reporting of relative free energy results☆39Updated last week
- Fast Molecular Property Prediction with mordredcommunity☆23Updated 3 weeks ago
- FragIt main repository☆26Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated 2 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated this week
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆11Updated this week
- ☆26Updated this week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆11Updated 3 years ago