K-means clustering
☆22Sep 7, 2021Updated 4 years ago
Alternatives and similar repositories for kmeans
Users that are interested in kmeans are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- A Molecular cluster tools built on RDKit☆11Dec 22, 2016Updated 9 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Another Molecular String Representation☆10Updated this week
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- A tool that helps finding decoy molecules for a given target, provided a set of active molecules.☆16Feb 24, 2022Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Mar 28, 2022Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆162Feb 17, 2026Updated last month
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Feb 11, 2021Updated 5 years ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- ☆13Apr 14, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆13Apr 12, 2018Updated 7 years ago
- Python Data and Scripting course for computational chemists☆88Jun 30, 2024Updated last year
- ☆11Jan 5, 2022Updated 4 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Jun 8, 2024Updated last year
- ☆24Jul 27, 2023Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- 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.
- The App Store for VMD extensions.☆14Jan 14, 2023Updated 3 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- Molecular standardisation tool☆77Aug 23, 2020Updated 5 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆168Sep 29, 2022Updated 3 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆12Oct 20, 2019Updated 6 years ago
- Multi-nucleotide Variation Annotation Corrector☆11Dec 13, 2022Updated 3 years ago