lcmd-epfl / EquiReact
Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for Chemical Reactions", J. Chem. Inf. Model. 2024, 64, 5771−5785
☆22Updated 2 months ago
Alternatives and similar repositories for EquiReact:
Users that are interested in EquiReact are comparing it to the libraries listed below
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 2 weeks ago
- ☆22Updated 6 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 9 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Robust Equilibration Detection☆20Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Automated calculation of cavity in molecular cages☆18Updated last month
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 9 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆29Updated last year
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Molecular Library Toolbox☆58Updated 2 weeks ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 5 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Store your chemical data in a single file!☆12Updated 3 weeks ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago