saiscn / QO2Mol
☆17Updated 3 months ago
Alternatives and similar repositories for QO2Mol:
Users that are interested in QO2Mol are comparing it to the libraries listed below
- Enable cheminformatics and quantum chemistry☆72Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- byteff source code☆61Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- An Integrated VMD Graphical User Interface for Molecular Packing☆18Updated 3 months ago
- ☆11Updated 5 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- ☆53Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated this week
- ☆42Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- AI-enhanced computational chemistry☆77Updated this week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated 11 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
- ☆25Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months 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…☆53Updated 10 months ago
- DeePMD-kit plugin for various graph neural network models☆35Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- ☆58Updated 4 months ago
- AIMNet-NSE model☆42Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago