hklem / QMzymeLinks
QM-based enzyme model generation and validation.
☆13Updated 10 months ago
Alternatives and similar repositories for QMzyme
Users that are interested in QMzyme are comparing it to the libraries listed below
Sorting:
- ☆17Updated 8 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- ☆10Updated 5 years ago
- A Python package for data-mining the QM9 dataset☆18Updated 4 months ago
- Depiction of Potential Energy Surfaces☆15Updated 9 months ago
- Mindless molecule generator in a Python package.☆37Updated 2 weeks ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 2 weeks ago
- Quick and dirty protonation☆16Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python program for modelling and simulating polymers.☆37Updated 2 weeks ago
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆26Updated last month
- Code to compute electronic and steric features to create a database of ligands and their properties☆15Updated 3 years ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- TUPÃ: Electric field analyses for molecular simulations☆21Updated last month
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- Quick Reaction Coordinate using Python☆39Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- A package for all physics based/related models☆52Updated 10 months ago
- ☆60Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Updated 2 months ago
- Store your chemical data in a single file!☆12Updated 2 months ago