A Python package for the calculation of features and descriptors for atoms and bonds in molecules.
☆36Jun 29, 2026Updated 2 months ago
Alternatives and similar repositories for atom-bond-featurizer
Users that are interested in atom-bond-featurizer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 5 months ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 4 months ago
- Mordred port in cpp☆58Aug 26, 2026Updated 2 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆12Sep 2, 2021Updated 5 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.
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 4 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 3 weeks ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 4 years ago
- CheMeleon Descriptor-based Foundation Model☆155Updated this week
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆90Sep 23, 2025Updated 11 months ago
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 months ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 3 weeks 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.
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 9 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- Helpers for working with pymatgen structure graphs.☆11Feb 4, 2025Updated last year
- ☆55Sep 19, 2025Updated 11 months ago
- A Python tool for creating and downsampling chemical pointclouds.☆14Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆69Sep 10, 2025Updated last year
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆60Updated this week
- A python package for efficient conformer sampling for transition states☆30Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Sep 7, 2026Updated last week
- 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.
- ☆40Feb 20, 2026Updated 6 months ago
- HIP: Hessians with Interatomic Potentials☆41Sep 8, 2026Updated last week
- fastsolv python package, website, and paper code☆53Aug 27, 2025Updated last year
- ☆23Aug 18, 2026Updated 3 weeks ago
- ☆37Feb 5, 2024Updated 2 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆208May 14, 2026Updated 4 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Sep 7, 2026Updated last week
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 4 months ago
- Selection language for RDKit☆17Mar 20, 2026Updated 5 months 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.
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 7 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Jul 14, 2026Updated 2 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆43Oct 9, 2024Updated last year
- ☆91Sep 4, 2026Updated last week
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated last year
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Sep 7, 2026Updated last week
- 2025 RDKit UGM☆30Updated this week