A collection of cheminformatics utility functions for use with marimo notebooks
☆22Aug 21, 2026Updated last week
Alternatives and similar repositories for marimo_chem_utils
Users that are interested in marimo_chem_utils are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ANNalog package☆24Updated this week
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆23Aug 15, 2025Updated last year
- ☆14Mar 31, 2026Updated 4 months ago
- ☆37Mar 26, 2026Updated 5 months ago
- ☆40Feb 20, 2026Updated 6 months ago
- 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.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- Repository for Q and Q-FEP modules☆27Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆47Updated this week
- NMT based SMILES to IUPAC Translator☆20Jul 16, 2025Updated last year
- ☆17Jul 7, 2024Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- LillyMol Public Code☆17Updated this week
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- 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.
- CheMeleon Descriptor-based Foundation Model☆152Jul 23, 2026Updated last month
- Community-Maintained Version of mordred☆113Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- ☆72Aug 19, 2026Updated last week
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 8 months ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 4 months ago
- ☆24Aug 18, 2025Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 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.
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 10 months ago
- Code for GP-MoLFormer + pair-tuning☆18Sep 18, 2025Updated 11 months ago
- ☆17Dec 25, 2025Updated 8 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆69Aug 12, 2026Updated 2 weeks 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…☆16Jan 21, 2026Updated 7 months ago
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆35Jun 29, 2026Updated 2 months ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆16Jun 30, 2026Updated last month
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆128Updated this week
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆29Jul 20, 2026Updated last month
- 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.
- ☆76Jul 13, 2025Updated last year
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆98Apr 7, 2026Updated 4 months ago
- ☆12Jun 14, 2022Updated 4 years ago
- Light, Practical, memory-enabled AI orchestrator for science. Built on NanoClaw.☆30Mar 19, 2026Updated 5 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆124Jul 28, 2026Updated last month
- ☆17Dec 7, 2024Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆85Mar 18, 2026Updated 5 months ago