A lightweight python-only library for reading and writing SMILES strings
☆164Jul 6, 2026Updated last month
Alternatives and similar repositories for pysmiles
Users that are interested in pysmiles are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- A molecule viewer with cavity computation☆17Jul 29, 2026Updated 2 weeks ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆16Jul 19, 2015Updated 11 years ago
- Converts an xyz file to an RDKit mol object☆302Jan 22, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆238Updated this week
- Another Molecular String Representation☆10Updated this week
- The official sources for the RDKit library☆3,548Updated this week
- Simplified and standard interface to a number of cheminformatics toolkits☆89Nov 4, 2023Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆18Aug 24, 2025Updated 11 months ago
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- HTMD: Programming Environment for Molecular Discovery☆276Updated this week
- A Python package for calculating molecular features☆235Updated this week
- Molecular Processing Made Easy.☆545May 20, 2026Updated 2 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated 2 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆197Aug 3, 2026Updated last week
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 9 months ago
- A Fast Chemical Graph Generator☆98Mar 5, 2026Updated 5 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆42Mar 20, 2025Updated last year
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Aug 5, 2026Updated last week
- Molecule Validation and Standardization☆188Apr 16, 2020Updated 6 years ago
- An interactive structure/property explorer for materials and molecules☆183Updated this week
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 6 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 6 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆755Nov 26, 2023Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆407Updated this week
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 11 months ago
- A Knowledge Graph of Common Chemical Names to their Molecular Definition☆174Jan 24, 2025Updated last year
- The MDAnalysis Toolkits Registry☆19Updated this week