☆54Sep 19, 2025Updated 10 months ago
Alternatives and similar repositories for SmartChemist
Users that are interested in SmartChemist are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Jul 7, 2024Updated 2 years ago
- 2025 RDKit UGM☆30Oct 27, 2025Updated 8 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- ☆60May 9, 2025Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆225Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆35Jun 17, 2026Updated last month
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆44Updated this week
- Some useful RDKit functions☆235Jun 1, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- ☆105Feb 15, 2024Updated 2 years ago
- Repository for Q and Q-FEP modules☆26Updated this week
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆32Jul 9, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 5 months ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 5 months ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated 3 weeks ago
- ☆24Aug 18, 2025Updated 11 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- ☆13Dec 29, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 9 months ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆37Apr 25, 2025Updated last year
- Fully automated high-throughput MD pipeline☆102Updated this week
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 8 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆48Jan 17, 2024Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 3 months ago
- Synthesis generative model☆48Apr 24, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆14Oct 21, 2024Updated last year
- Selection language for RDKit☆17Mar 20, 2026Updated 4 months ago
- Mordred port in cpp☆56Feb 27, 2025Updated last year
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆135Jul 29, 2021Updated 4 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year