Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.
☆41Jun 29, 2026Updated last month
Alternatives and similar repositories for Selector
Users that are interested in Selector are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆23May 3, 2024Updated 2 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆33Updated this week
- High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.☆19Jan 14, 2026Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆99Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆59Jul 5, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Projectively-optimized geminal and "fancyCI" wavefunctions☆21Aug 18, 2022Updated 3 years ago
- An Extended Periodic Table of Neutral and Charged Atomic Species☆47Oct 16, 2025Updated 9 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 6 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Aug 3, 2026Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆91Jun 25, 2026Updated last month
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆60Apr 27, 2026Updated 3 months ago
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated 11 months ago
- Introduction to Quantum Mechanics for Chemists☆62Apr 6, 2026Updated 4 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years 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.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- ☆13Nov 29, 2024Updated last year
- ☆24Jul 27, 2021Updated 5 years ago
- A lightweight kmer-based algorithm for designing diagnostic CRISPR assays using genome data.☆13Aug 19, 2024Updated last year
- ☆13May 24, 2026Updated 2 months ago
- ☆45Mar 18, 2022Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆82Sep 10, 2025Updated 11 months ago
- ☆14Jul 5, 2022Updated 4 years ago
- 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.
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 27, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 2 months ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆18Jun 19, 2023Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆135Aug 13, 2024Updated last year
- ☆22Jan 5, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆26Dec 6, 2025Updated 8 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years 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.
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- ☆21Mar 14, 2023Updated 3 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆18Dec 26, 2022Updated 3 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago