A program for the conformational search in flexible acyclic molecules
☆11Jul 12, 2022Updated 3 years ago
Alternatives and similar repositories for TorsiFlex
Users that are interested in TorsiFlex are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated discovery of reaction Mechanisms and Kinetics☆32Updated this week
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆20Feb 1, 2025Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆16Jul 3, 2025Updated 8 months ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Partially Stirred Reactor using Cantera, for validating mixing models.☆10Feb 15, 2022Updated 4 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- ☆53Jul 13, 2022Updated 3 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- A load-balanced chemistry model for OpenFOAM☆15Dec 11, 2025Updated 3 months ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Firebase on Android series on Pluralsight☆21Jul 19, 2020Updated 5 years ago
- Surrogate-based black-box optimization method for molecular properties☆13Oct 22, 2022Updated 3 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆46Aug 30, 2020Updated 5 years ago