SMARTS: 'regular expressions' for chemical structures
☆21Jun 21, 2018Updated 7 years ago
Alternatives and similar repositories for SMARTS
Users that are interested in SMARTS are comparing it to the libraries listed below
Sorting:
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Materials Project Documentation☆14Jun 2, 2022Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Name Reaction Ontology☆47Jan 26, 2026Updated last month
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 4 months ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated 3 weeks ago
- Python wrapper to design RNA molecules using RNAblueprint, RNARedPrint and for energy evaluations ViennaRNA, Hotknots, pKiss and Nupack.☆22Sep 17, 2018Updated 7 years ago
- FragIt main repository☆26Mar 6, 2026Updated 2 weeks ago
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 9 months ago
- Inorganic Reaction Prediction☆11Jul 25, 2024Updated last year
- ☆17Dec 13, 2020Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 2 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆32Dec 28, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆94Aug 25, 2021Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- psi4+RDKit☆106May 13, 2025Updated 10 months ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆15Sep 29, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 7 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Nov 20, 2024Updated last year