Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.
☆58May 20, 2026Updated 2 months ago
Alternatives and similar repositories for NistChemPy
Users that are interested in NistChemPy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A repository for physico-chemical data extracted from the NIST Chemistry WebBook☆19May 20, 2026Updated 2 months ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆34Jul 1, 2026Updated 2 weeks ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆14Oct 4, 2021Updated 4 years ago
- ☆112Apr 24, 2026Updated 2 months ago
- data processing for MS-based metabolomics☆15May 28, 2026Updated last month
- 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.
- Machine learning desktop application for molecular property prediction and analysis☆22Aug 30, 2025Updated 10 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- The Pitzer model for chemical activities and equilibria in aqueous solutions in Python☆18Apr 29, 2026Updated 2 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 8 months ago
- ☆15Jun 21, 2022Updated 4 years ago
- Deep-Learning-Based Multivariate Curve Resolution☆14Oct 14, 2021Updated 4 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆23Jul 6, 2026Updated 2 weeks ago
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆25Jan 21, 2026Updated 6 months ago
- Python wrapper around KINSOL (from the sundials library)☆10May 20, 2026Updated 2 months ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated 2 months ago
- A highly efficient, flexible, and accurate implementation of thermodynamic EOS powered by automatic differentiation☆82Updated this week
- Learning Molecular Dynamics with LAMMPS☆16Jan 15, 2024Updated 2 years ago
- Python based practical for exoclimes VII cloud modelling review talk☆14Sep 2, 2025Updated 10 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆31Jun 6, 2024Updated 2 years ago
- Computer-aided synthesis planning☆56Jul 12, 2026Updated last week
- Analyze, Process, Identify, and Share, Raman and (FT)IR Spectra☆42Updated this 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.
- Web platform for the design of DES solvents☆18Aug 16, 2023Updated 2 years ago
- ☆14May 9, 2024Updated 2 years ago
- Python wrapper for the ChemSpider API☆118Sep 9, 2018Updated 7 years ago
- ☆107Dec 10, 2025Updated 7 months ago
- OpenBabel wrapper package for R☆10Mar 12, 2026Updated 4 months ago
- desambiguation, ForwardDiff over Measurements☆11May 30, 2025Updated last year
- Chemical equilibrium for electrolytes system in pure python.☆28Mar 29, 2022Updated 4 years ago
- Computational analysis for mass spectrometry-based proteomics data☆11Apr 25, 2016Updated 10 years ago
- Ultra-fast and Accurate Spectrum Matching☆36Jun 3, 2026Updated last month
- 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.
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆16Jan 25, 2026Updated 5 months ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Oct 4, 2024Updated last year
- A known-to-unknown metabolite identification workflow☆22Sep 15, 2020Updated 5 years ago
- ☆52Nov 1, 2020Updated 5 years ago
- A machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.☆15May 7, 2026Updated 2 months ago
- ☆14Jun 26, 2026Updated 3 weeks ago
- A Benchmark Implementation of COSMO-SAC☆83Jul 3, 2026Updated 2 weeks ago