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:
- Target prediction☆13May 8, 2020Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 3 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years 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☆26Apr 11, 2025Updated 10 months ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last week
- Materials Project Documentation☆14Jun 2, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Oct 8, 2021Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- OMNI-P2x: A universal neural network potential for excited states☆12Updated this week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- Name Reaction Ontology☆46Jan 26, 2026Updated last month
- ☆80Dec 18, 2024Updated last year
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- ☆13Apr 11, 2019Updated 6 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13May 30, 2021Updated 4 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Dec 23, 2025Updated 2 months ago