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 last month
Alternatives and similar repositories for EquiReact:
Users that are interested in EquiReact are comparing it to the libraries listed below
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Machine Learning model for molecular micro-pKa prediction☆39Updated 5 months ago
- ☆21Updated 5 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆11Updated 4 months ago
- ☆12Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Partial Charge assignment for Molecular Dynamics☆17Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Automated calculation of cavity in molecular cages☆18Updated this week
- ☆26Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- ☆29Updated last year
- A package for all physics based/related models☆45Updated 6 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 last year
- Robust Equilibration Detection☆19Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated this week
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- ☆26Updated 9 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆26Updated last year
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 8 months ago