Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
☆55Jul 26, 2026Updated last month
Alternatives and similar repositories for robert
Users that are interested in robert are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆132Jul 7, 2026Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆63Mar 30, 2026Updated 5 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆174Jul 9, 2026Updated last month
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆18Aug 14, 2024Updated 2 years ago
- QM-based enzyme model generation and validation.☆21Jun 5, 2026Updated 2 months ago
- A Python package for calculating molecular features☆235Aug 7, 2026Updated 3 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 6 months ago
- Molecular Library Toolbox☆69Apr 27, 2026Updated 4 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Jul 3, 2026Updated last month
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- A Python toolbox to work with molecular similarity☆43Sep 9, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Mordred port in cpp☆58Updated this week
- Refined and extended version of ChemTS☆124Jul 30, 2026Updated last month
- Repository for the code and documentation of EveRplot☆16May 17, 2026Updated 3 months ago
- ☆10Jul 13, 2026Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆100Feb 17, 2026Updated 6 months ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 9 months ago
- ☆60May 9, 2025Updated last year
- ☆40Feb 20, 2026Updated 6 months ago
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆26Jul 4, 2026Updated last month
- 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.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆30Updated this week
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆228Jul 14, 2026Updated last month
- ☆13Apr 12, 2018Updated 8 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 6 months ago
- ☆33Feb 27, 2026Updated 6 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 3 years 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.
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 5 years ago
- QSAR☆16Sep 27, 2025Updated 11 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 4 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 3 months ago
- Some useful RDKit functions☆236Updated this week
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago