PattanaikL / ts_genLinks
Generate 3D transition state geometries with GNNs
☆15Updated 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:
- AIMNet-NSE model☆46Updated last year
- ☆16Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- ☆34Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- 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…☆54Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- fast functionalisation of molecules☆37Updated 3 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆50Updated this week
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- ☆51Updated this week
- Machine learning predictions of bond dissociation energy☆65Updated last year
- ☆31Updated last year
- Fragment molecules for quantum mechanics torsion scans☆45Updated this week
- A package for all physics based/related models☆53Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- ☆11Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year