Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.
☆35Feb 23, 2026Updated 3 weeks ago
Alternatives and similar repositories for Selector
Users that are interested in Selector are comparing it to the libraries listed below
Sorting:
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆25Jan 5, 2026Updated 2 months ago
- Introduction to Quantum Mechanics for Chemists☆60Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53May 23, 2024Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated this week
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆88Feb 8, 2026Updated last month
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated last year
- An Extended Periodic Table of Neutral and Charged Atomic Species☆42Oct 16, 2025Updated 5 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆160Feb 7, 2026Updated last month
- Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.☆13Aug 12, 2025Updated 7 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆55Feb 4, 2026Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆81Updated this week
- ☆23Jul 27, 2021Updated 4 years ago
- ☆13Nov 29, 2024Updated last year
- ☆41Mar 18, 2022Updated 4 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Jun 19, 2023Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆74Sep 10, 2025Updated 6 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆26Jan 25, 2023Updated 3 years ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- Code Space of SynLlama☆47Dec 16, 2025Updated 3 months ago
- LipidCreator is a powerful stand alone kick-off tool for targeted lipidomics and a plugin for Skyline. It provides convenient tools to ge…☆11Feb 26, 2026Updated 3 weeks ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Tutorials about computational chemistry☆13Sep 22, 2024Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 11 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆25Dec 6, 2025Updated 3 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆16Feb 12, 2026Updated last month
- Principal Interacting Orbital☆16Jul 19, 2022Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- A minimalistic atomic Density Functional Theory (DFT) code☆147Mar 9, 2026Updated last week
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- WEST code☆33Mar 3, 2026Updated 2 weeks ago
- ☆24Jul 5, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆101Feb 11, 2025Updated last year
- A curated list of resources for learning Gaussian Processes☆42Jul 18, 2021Updated 4 years ago