DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
☆59Mar 30, 2026Updated last month
Alternatives and similar repositories for DBSTEP
Users that are interested in DBSTEP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆33Jun 21, 2022Updated 3 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆52Apr 13, 2026Updated 2 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Updated this week
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆26Jun 2, 2025Updated 10 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.
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆124Apr 23, 2026Updated last week
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- automated reaction profile generation☆203Mar 10, 2026Updated last month
- Quick Reaction Coordinate: normal mode displacement of transition structures☆43Mar 3, 2026Updated last month
- A Python package for calculating molecular features☆223Mar 6, 2026Updated last month
- QM-based enzyme model generation and validation.☆16Feb 11, 2026Updated 2 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 11 months 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 collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 4 months ago
- Molecular Library Toolbox☆65Updated this week
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years 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 2 months ago
- Quantum to Molecular Mechanics (Q2MM)☆25Apr 20, 2026Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆66Mar 27, 2023Updated 3 years ago
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- 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.
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- Gauge-including magnetically induced currents.☆32Dec 7, 2023Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆58Apr 7, 2026Updated 3 weeks ago
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 months ago
- ☆10May 6, 2021Updated 4 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- a molecular descriptor calculator☆470Feb 7, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆11Jan 5, 2022Updated 4 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Apr 13, 2023Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago