ekraka / TS-GANLinks
☆11Updated last year
Alternatives and similar repositories for TS-GAN
Users that are interested in TS-GAN are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆20Updated last week
- AIMNet-NSE model☆43Updated last year
- Automated Transition States Builder☆11Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years 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☆34Updated 2 weeks ago
- ☆17Updated 4 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆13Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 7 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 6 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆10Updated 5 years ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- ☆43Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year