π§ͺπ π. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
β125Nov 25, 2023Updated 2 years ago
Alternatives and similar repositories for panel-chemistry
Users that are interested in panel-chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JSME Molecule Editor ipywidget for jupyter notebookβ12Jul 5, 2025Updated 10 months ago
- β26Sep 28, 2021Updated 4 years ago
- ChEMBL Similarity Searchβ19Nov 28, 2020Updated 5 years ago
- add-on to plotly which show molecule images on mouseover!β263Mar 17, 2026Updated last month
- β20Jan 31, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Generate images of molecules and their properties for use in presentations and reportsβ44Jul 21, 2022Updated 3 years ago
- Kinome-wide structural pocket similarityβ10Dec 26, 2022Updated 3 years ago
- β38Aug 11, 2023Updated 2 years ago
- Interactive molecule viewer for 2D structuresβ254Dec 27, 2025Updated 4 months ago
- β11Apr 22, 2024Updated 2 years ago
- β12Oct 21, 2018Updated 7 years ago
- Ξ-QML for medicinal chemistryβ111May 5, 2025Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.β38Mar 5, 2026Updated 2 months ago
- Simple package for fast molecular similarity searchesβ169Mar 11, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- β32Apr 18, 2025Updated last year
- A Python wrapper for the Chemistry Development Kit (CDK)β38Sep 9, 2025Updated 8 months ago
- β13Jul 11, 2017Updated 8 years ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.β24Apr 27, 2025Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting fβ¦β277Oct 30, 2023Updated 2 years ago
- cime public repositoryβ32Jan 12, 2023Updated 3 years ago
- psi4+RDKitβ106May 13, 2025Updated 11 months ago
- Data repository for pkasolverβ13Mar 28, 2022Updated 4 years ago
- Parse a SDF file and convert it to an array of objectsβ12Feb 19, 2026Updated 2 months ago
- AI Agents on DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Input- hand-drawn image of molecule... Output- SMILES format molecule nameβ16Apr 23, 2019Updated 7 years ago
- A molecular identifier and descriptor for all domains of chemistry.β26Dec 23, 2025Updated 4 months ago
- β13Sep 4, 2021Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasetsβ16Updated this week
- Generative models of chemical data for PaccMann^RLβ13Jun 2, 2023Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivityβ19Aug 8, 2021Updated 4 years ago
- Containerised components for cheminformatics and computational chemistryβ36May 23, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Predictionβ25May 16, 2020Updated 5 years ago
- Chemistry-related Python utilities used in the RXN universeβ25Jul 18, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on β¦β17Sep 29, 2023Updated 2 years ago
- β90Jan 29, 2022Updated 4 years ago
- β60Jul 31, 2024Updated last year
- Supporting code for the paper Β«Generative molecular design in low data regimesΒ»β64Jun 22, 2021Updated 4 years ago
- β102Mar 9, 2025Updated last year
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patchβ¦β73Aug 23, 2022Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scansβ48Apr 25, 2026Updated 2 weeks ago