☆55Sep 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 9 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆228Jul 14, 2026Updated 3 weeks ago
- ☆36Jun 17, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A python package for chemical space visualization.☆155Jun 1, 2026Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆46Jul 29, 2026Updated last week
- Some useful RDKit functions☆236Jun 1, 2026Updated 2 months ago
- 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☆27Updated this week
- ☆60May 9, 2025Updated last year
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆34Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A script to run structural alerts using the RDKit and ChEMBL☆171Feb 17, 2026Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated 2 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 6 months ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated last month
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years 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
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆35Jul 29, 2026Updated last week
- Simple package for fast molecular similarity searches☆177Jul 16, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The official codebase of peptidy, a peptide processing tool for machine learning.☆38Apr 25, 2025Updated last year
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 10 months ago
- ☆23Oct 2, 2024Updated last year
- ☆13Dec 29, 2022Updated 3 years ago
- ☆30Updated this week
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- BitBIRCH clustering algorithm☆130Oct 21, 2025Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆41Jun 17, 2026Updated last month
- ☆16Jun 23, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆48Jan 17, 2024Updated 2 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆14Oct 21, 2024Updated last year
- Synthesis generative model☆48Apr 24, 2025Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- ☆73Updated this week