Modular deep learning framework for chemical reactions
☆63Jan 13, 2026Updated last month
Alternatives and similar repositories for chemtorch
Users that are interested in chemtorch are comparing it to the libraries listed below
Sorting:
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆23Sep 5, 2025Updated 6 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated last month
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆21Mar 5, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆41Updated this week
- This is the repository corresponding to the TS-tools project.☆27Updated this week
- ☆12Oct 9, 2025Updated 4 months ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 7 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- ☆12Oct 12, 2023Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆37Jan 30, 2026Updated last month
- python code for Multi-Coordinate Driving (MCD) method☆15Jul 16, 2024Updated last year
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Quantum-mechanical molecular representations☆28Jan 27, 2026Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆19Jun 19, 2019Updated 6 years ago
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Bayesian optimization for chemistry☆19Mar 20, 2024Updated last year
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Jan 18, 2024Updated 2 years ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆26Oct 30, 2025Updated 4 months ago
- Simple package for fast molecular similarity searches☆164Feb 26, 2026Updated last week
- ☆16Sep 30, 2024Updated last year
- Store your chemical data in a single file!☆12May 7, 2025Updated 10 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆28Apr 2, 2025Updated 11 months ago
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆28Nov 5, 2025Updated 4 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A graph-based workflow manager for computational chemistry pipelines☆70Feb 18, 2026Updated 2 weeks ago
- CheMeleon Descriptor-based Foundation Model☆120Feb 11, 2026Updated 3 weeks ago
- ☆20Dec 15, 2025Updated 2 months ago
- ☆18Jul 29, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Refined and extended version of ChemTS☆120Feb 26, 2026Updated last week