DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
☆59Mar 30, 2026Updated last week
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☆32Jun 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…☆52Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆159Feb 23, 2026Updated last month
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Jun 2, 2025Updated 10 months 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.
- 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…☆123Mar 20, 2026Updated 3 weeks ago
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- automated reaction profile generation☆201Mar 10, 2026Updated last month
- Quick Reaction Coordinate: normal mode displacement of transition structures☆42Mar 3, 2026Updated last month
- A Python package for calculating molecular features☆221Mar 6, 2026Updated last month
- QM-based enzyme model generation and validation.☆15Feb 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 10 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 4 months ago
- Molecular Library Toolbox☆65Mar 25, 2026Updated 2 weeks ago
- 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)☆25Feb 10, 2026Updated 2 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆65Mar 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
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- 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.☆56Mar 22, 2026Updated 2 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☆465Feb 7, 2024Updated 2 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆11Jan 5, 2022Updated 4 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 4 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 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 11 months ago