☆55Sep 19, 2025Updated last year
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:
- ☆18Jul 7, 2024Updated 2 years ago
- 2025 RDKit UGM☆30Sep 10, 2026Updated last month
- ☆40Feb 20, 2026Updated 7 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆229Sep 18, 2026Updated 3 weeks ago
- ☆40Jun 17, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A python package for chemical space visualization.☆155Aug 20, 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☆48Aug 26, 2026Updated last month
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated 3 weeks ago
- ☆92Updated this week
- ☆105Feb 15, 2024Updated 2 years ago
- Repository for Q and Q-FEP modules☆27Updated this week
- ☆61May 9, 2025Updated last year
- 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.
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆38Aug 13, 2026Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last week
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Updated this week
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆25Aug 18, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆52Jun 29, 2026Updated 3 months ago
- Simple package for fast molecular similarity searches☆183Jul 16, 2026Updated 2 months 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.
- The official codebase of peptidy, a peptide processing tool for machine learning.☆40Apr 25, 2025Updated last year
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated last month
- ☆23Oct 2, 2024Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- ☆30Sep 11, 2026Updated 3 weeks ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated 2 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 11 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated 2 weeks 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.
- ☆16Jun 23, 2025Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 5 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☆15Oct 21, 2024Updated last year
- Synthesis generative model☆49Apr 24, 2025Updated last year
- Mordred port in cpp☆59Aug 26, 2026Updated last month