PattanaikL / ts_genLinks
Generate 3D transition state geometries with GNNs
☆14Updated 4 years ago
Alternatives and similar repositories for ts_gen
Users that are interested in ts_gen are comparing it to the libraries listed below
Sorting:
- ☆29Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- ☆12Updated 4 months ago
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆28Updated 2 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆40Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- ☆10Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- This package contains tools for setting up hybrid-topology FE calculations☆28Updated 3 weeks ago
- ☆24Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years 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
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- AIMNet-NSE model☆43Updated last year